(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid

C13H17NO3S — CID 22859218

IUPAC(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
SMILESCC(CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H,14,15)(H,16,17)/t9?,11-/m0/s1
InChIKeyOPMKDRSDZVVHLO-UMJHXOGRSA-N
MW267.35 g/mol
LogP1.36
Rot. Bonds6

About (2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid

(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid (PubChem CID 22859218) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
PubChem CID22859218
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
SMILESCC(CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H,14,15)(H,16,17)/t9?,11-/m0/s1
InChIKeyOPMKDRSDZVVHLO-UMJHXOGRSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.36
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

2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 145453649
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18299631
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18235458
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18256354
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18234452
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18233467
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid (CID 22859218) is (2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid is CC(CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid?
The InChIKey is OPMKDRSDZVVHLO-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H,14,15)(H,16,17)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid has a molecular weight of 267.35 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22859218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).