(2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid

C13H17NO3S — CID 119942887

IUPAC(2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid
SMILESCCC(Sc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-3-11(12(15)14-9(2)13(16)17)18-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H,16,17)/t9-,11?/m0/s1
InChIKeyIHEGZOFTNRDDLN-FTNKSUMCSA-N
MW267.35 g/mol
LogP2.15
Rot. Bonds6

About (2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid

(2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid (PubChem CID 119942887) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid
PubChem CID119942887
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid
SMILESCCC(Sc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-3-11(12(15)14-9(2)13(16)17)18-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H,16,17)/t9-,11?/m0/s1
InChIKeyIHEGZOFTNRDDLN-FTNKSUMCSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
N-[3-(methylamino)propyl]-2-phenylsulfanylbutanamide;hydrochloride
CID 119431776
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide
CID 28565969
N-(2-amino-2-methylpropyl)-2-phenylsulfanylbutanamide
CID 119628134
N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide
CID 126839834
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 92684645
(2R)-2-(4-chlorophenyl)sulfanyl-N-propan-2-ylbutanamide
CID 30392493
N-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide
CID 86943964
2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid
CID 119359152
2-methylidene-3-phenylsulfanylpentanoic acid
CID 175127890
2-phenylsulfanyl-N-[1-(2H-tetrazol-5-yl)butyl]butanamide
CID 166237134

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid?
The IUPAC name of (2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid (CID 119942887) is (2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid is CCC(Sc1ccccc1)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid?
The InChIKey is IHEGZOFTNRDDLN-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-11(12(15)14-9(2)13(16)17)18-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H,16,17)/t9-,11?/m0/s1.
What are the key properties of (2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid?
(2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid is sourced from PubChem (CID 119942887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).