(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid

C14H19NO3S — CID 104983106

IUPAC(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
SMILESCSCCC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-19-10-9-13(16)15-12(14(17)18)8-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyLMALPLBJDYZVHY-LBPRGKRZSA-N
MW281.38 g/mol
LogP1.94
Rot. Bonds8

About (2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid

(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid (PubChem CID 104983106) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
PubChem CID104983106
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
SMILESCSCCC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-19-10-9-13(16)15-12(14(17)18)8-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyLMALPLBJDYZVHY-LBPRGKRZSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
CID 104983626
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 43091814
2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid
CID 114917573
2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43631087
4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid
CID 43353459
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 4172358
2-(3-methylpentanoylamino)-4-phenylbutanoic acid
CID 114916667
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 21105779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid (CID 104983106) is (2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid is CSCCC(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid?
The InChIKey is LMALPLBJDYZVHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-19-10-9-13(16)15-12(14(17)18)8-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid?
(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid has a molecular weight of 281.38 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 104983106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).