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

C12H15NO3S — CID 15580540

IUPAC(2S)-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-8(12(15)16)13-11(14)10(17)7-9-5-3-2-4-6-9/h2-6,8,10,17H,7H2,1H3,(H,13,14)(H,15,16)/t8-,10-/m0/s1
InChIKeyLSHQZTYZIYKYSF-WPRPVWTQSA-N
MW253.32 g/mol
LogP1.12
Rot. Bonds5

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

(2S)-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 15580540) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid
PubChem CID15580540
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(2S)-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-8(12(15)16)13-11(14)10(17)7-9-5-3-2-4-6-9/h2-6,8,10,17H,7H2,1H3,(H,13,14)(H,15,16)/t8-,10-/m0/s1
InChIKeyLSHQZTYZIYKYSF-WPRPVWTQSA-N
XLogP1.12
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.12
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

Thiorphan
CID 3132
N-Acetyl-L-phenylalanine
CID 74839
Phenylpropionylglycine
CID 152323
Phenylacetylglycine
CID 68144
N-((2R)-4-(Hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl)-L-alanine
CID 123982
Gemopatrilat
CID 9886079
Phe-Gly
CID 6992304
Afalanine
CID 2000
SQ 28603
CID 123742
Leu-phe
CID 6992310
L-Phenylalanyl-L-alanine
CID 5488196
Val-Phe
CID 6993120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid (CID 15580540) is (2S)-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is LSHQZTYZIYKYSF-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-8(12(15)16)13-11(14)10(17)7-9-5-3-2-4-6-9/h2-6,8,10,17H,7H2,1H3,(H,13,14)(H,15,16)/t8-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 15580540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).