2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid

C14H19NO3S — CID 119359152

IUPAC2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid
SMILESCCC(Sc1ccccc1)C(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-4-12(19-11-8-6-5-7-9-11)13(16)15(3)10(2)14(17)18/h5-10,12H,4H2,1-3H3,(H,17,18)
InChIKeyRXJLTPWBQCSOAO-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.49
Rot. Bonds6

About 2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid

2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid (PubChem CID 119359152) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid
PubChem CID119359152
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid
SMILESCCC(Sc1ccccc1)C(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-4-12(19-11-8-6-5-7-9-11)13(16)15(3)10(2)14(17)18/h5-10,12H,4H2,1-3H3,(H,17,18)
InChIKeyRXJLTPWBQCSOAO-UHFFFAOYSA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic 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

(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-[methyl(2-phenylsulfanylbutanoyl)amino]acetic acid
CID 119346637
(2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid
CID 119942887
2-methylidene-3-phenylsulfanylpentanoic acid
CID 175127890
2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid
CID 120686581
2-[[2-(diethylamino)-2-phenylacetyl]-methylamino]propanoic acid
CID 119359290
2-[(2-ethoxy-2-phenylacetyl)-methylamino]propanoic acid
CID 119359065
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
(2S)-N,N-diethyl-2-phenylsulfanylpropanamide
CID 39073889
(2S)-N,N-dibenzyl-2-(4-chlorophenyl)sulfanylbutanamide
CID 92682333
5-phenylsulfanylhexan-3-one
CID 11275800
2-(4-acetamidophenyl)sulfanyl-N,N-diphenylbutanamide
CID 19631326

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid?
The IUPAC name of 2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid (CID 119359152) is 2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid.
What is the SMILES notation for 2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid?
The canonical SMILES for 2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid is CCC(Sc1ccccc1)C(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid?
The InChIKey is RXJLTPWBQCSOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-12(19-11-8-6-5-7-9-11)13(16)15(3)10(2)14(17)18/h5-10,12H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid?
2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid is sourced from PubChem (CID 119359152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).