(2R,2'R)-3,3'-{[5-(2-Aminoethyl)-2,3-dihydroxy-1,4-phenylene]disulfanediyl}bis(2-aminopropanoic acid) (non-preferred name)

CAS Number: 176180-97-5

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NCCc(c(SC[C@@H](C(O)=O)N)c1O)cc(SC[C@@H](C(O)=O)N)c1O

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C14H21N3O6S2

Molecular Weight

391.468

Drug-likeness

-6.411

CAS

176180-97-5

InChI key

BQMVZBGSUJELKK-YUMQZZPRSA-N

SMILES

NCCc(c(SC[C@@H](C(O)=O)N)c1O)cc(SC[C@@H](C(O)=O)N)c1O

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	176180-97-5
Molecule Name	(2R,2'R)-3,3'-{[5-(2-Aminoethyl)-2,3-dihydroxy-1,4-phenylene]disulfanediyl}bis(2-aminopropanoic acid) (non-preferred name)
Molecular Formula	C14H21N3O6S2
SMILES	NCCc(c(SC[C@@H](C(O)=O)N)c1O)cc(SC[C@@H](C(O)=O)N)c1O
InChI	InChI=1S/C14H21N3O6S2/c15-2-1-6-3-9(24-4-7(16)13(20)21)10(18)11(19)12(6)25-5-8(17)14(22)23/h3,7-8,18-19H,1-2,4-5,15-17H2,(H,20,21)(H,22,23)/t7-,8-/m0/s1
InChI Key	BQMVZBGSUJELKK-YUMQZZPRSA-N
CanonicalSyTyLFy	f6bfbfdb29e313c2
TotalMolweight	391.468
Molecular Weight	391.468
MonoisotopicMass	391.087177
CLogP	-7.3118
CLogS	-2.1
H Acceptors	9
H Donors	7
TotalSurfaceArea	274.74
Relative PSA	0.57971
PolarSurfaceArea	243.72
Drug-likeness	-6.411
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.56
Molecula Flexibility	0.67127
Molecular Complexity	0.80599
Fragments	1
Non HAtoms	25
NonCHAtoms	11
Electronegative Atoms	11
StereoCenters	2
Rotatable Bond	10
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	15
Amines	3
AlkylAmines	3
BasicNitrogens	3
AcidicOxygens	2
StereoCon	this enantiomer

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10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
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