(3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid

C9H11NO3S — CID 130744380

IUPAC(3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc(S)ccc1O
InChIInChI=1S/C9H11NO3S/c10-7(4-9(12)13)6-3-5(14)1-2-8(6)11/h1-3,7,11,14H,4,10H2,(H,12,13)/t7-/m0/s1
InChIKeyWRCCDYGESNAXPB-ZETCQYMHSA-N
MW213.26 g/mol
LogP1.16
Rot. Bonds3

About (3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid

(3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid (PubChem CID 130744380) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid
PubChem CID130744380
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc(S)ccc1O
InChIInChI=1S/C9H11NO3S/c10-7(4-9(12)13)6-3-5(14)1-2-8(6)11/h1-3,7,11,14H,4,10H2,(H,12,13)/t7-/m0/s1
InChIKeyWRCCDYGESNAXPB-ZETCQYMHSA-N
XLogP1.16
TPSA83.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-3-(2-hydroxy-4-sulfanylphenyl)propanoic acid
CID 131038262
3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
CID 53417335
(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride
CID 162344213
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid
CID 130041935
2-[(1S)-1-aminoethyl]-4-sulfanylphenol
CID 130635425
3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid
CID 84790025
3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 84691068
3-amino-3-(2-amino-5-hydroxyphenyl)propanoic acid
CID 55269173
ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate
CID 171220684
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid
CID 130706996
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid (CID 130744380) is (3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid is N[C@@H](CC(=O)O)c1cc(S)ccc1O.
What is the InChIKey of (3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid?
The InChIKey is WRCCDYGESNAXPB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NO3S/c10-7(4-9(12)13)6-3-5(14)1-2-8(6)11/h1-3,7,11,14H,4,10H2,(H,12,13)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid?
(3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid has a molecular weight of 213.26 g/mol, XLogP of 1.16, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid is sourced from PubChem (CID 130744380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).