(2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoic acid

C11H13NO3S — CID 91070890

IUPAC(2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoic acid
SMILESO=C(CS)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO3S/c13-10(7-16)12-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9,16H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1
InChIKeyCJTUMGQMNBQFIT-VIFPVBQESA-N
MW239.30 g/mol
LogP0.73
Rot. Bonds5

About (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoic acid

(2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoic acid (PubChem CID 91070890) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoic acid
PubChem CID91070890
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name(2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoic acid
SMILESO=C(CS)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO3S/c13-10(7-16)12-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9,16H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1
InChIKeyCJTUMGQMNBQFIT-VIFPVBQESA-N
XLogP0.73
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Nateglinide
CID 5311309
Thiorphan
CID 3132
Phenylacetylglutamine
CID 92258
Alacepril
CID 71992
N-Acetyl-L-phenylalanine
CID 74839
Phenylacetylglycine
CID 68144
Phenylpropionylglycine
CID 152323
L-Phenylalanyl-L-phenylalanine
CID 6993090
Phe-Gly
CID 6992304
Afalanine
CID 2000
SQ 28603
CID 123742
Sch 32615
CID 5486715

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoic acid (CID 91070890) is (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoic acid is O=C(CS)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoic acid?
The InChIKey is CJTUMGQMNBQFIT-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13NO3S/c13-10(7-16)12-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9,16H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoic acid?
(2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoic acid has a molecular weight of 239.30 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 91070890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).