(2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid

C13H17NO3S — CID 61136773

IUPAC(2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CSc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-9(2)12(13(16)17)14-11(15)8-18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyAOFUXLAPFOMCHF-LBPRGKRZSA-N
MW267.35 g/mol
LogP2.00
Rot. Bonds6

About (2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid

(2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid (PubChem CID 61136773) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
PubChem CID61136773
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CSc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-9(2)12(13(16)17)14-11(15)8-18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyAOFUXLAPFOMCHF-LBPRGKRZSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Acetamido-3-phenylsulfanylpropanoic acid
CID 95526
Phenylmercapturic Acid
CID 2723735
Benzylmercapturic acid
CID 107816
(2S)-2-(3-((4-chlorophenyl)sulfanyl)propanamido)-3-methylbutanoic acid
CID 61137989
(R)-3-(4-iodobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 9803222
(S)-3-((S)-(E)-Dec-3-enoylamino)-4-phenylsulfanyl-butyric acid
CID 10361372
(R)-3-(4-fluorobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581551
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-methylbenzylthio)propanoic acid
CID 44581554
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-(methylthio)benzylthio)propanoic acid
CID 44581659
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-(methylsulfonyl)benzylthio)propanoic acid
CID 44581660
(S)-3-Benzylsulfanyl-2-((S)-3-mercapto-2-methyl-propionylamino)-propionic acid
CID 10041286
(R)-3-(benzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 10448308

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid (CID 61136773) is (2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid is CC(C)[C@H](NC(=O)CSc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid?
The InChIKey is AOFUXLAPFOMCHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(2)12(13(16)17)14-11(15)8-18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid?
(2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 61136773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).