Chemical : (2S)-2-[(Phenylcarbamoyl)amino]pent-4-enoic acid
Casrn : 827613-01-4 |
MolName : (2S)-2-[(Phenylcarbamoyl)amino]pent-4-enoic acid |
MolecularFormula : C12H14N2O3 |
Smiles : C=CC[C@@H](C(O)=O)NC(Nc1ccccc1)=O |
InChI : InChI=1S/C12H14N2O3/c1-2-6-10(11(15)16)14-12(17)13-9-7-4-3-5-8-9/h2-5,7-8,10H,1,6H2,(H,15,16)(H2,13,14,17)/t10-/m0/s1 |
InChIK : BVZKSMGLCAVBMQ-JTQLQIEISA-N |
CanonicalSyTyLFy : 87bc01d0e1944b3e |
TotalMolweight : 234.254 |
Molweight : 234.254 |
MonoisotopicMass : 234.100443 |
CLogP : 1.3049 |
CLogS : -2.769 |
H Acceptors : 5 |
H Donors : 3 |
TotalSurfaceArea : 188.83 |
Relative PSA : 0.32887 |
PolarSurfaceArea : 78.43 |
Druglikeness : -11.768 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64706 |
Molecula Flexibility : 0.59278 |
Molecular Complexity : 0.55597 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
Amides : 2 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |