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

C13H17NO3S — CID 119346637

IUPAC2-[methyl(2-phenylsulfanylbutanoyl)amino]acetic acid
SMILESCCC(Sc1ccccc1)C(=O)N(C)CC(=O)O
InChIInChI=1S/C13H17NO3S/c1-3-11(13(17)14(2)9-12(15)16)18-10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,15,16)
InChIKeyUNMJKDJMWWOHNI-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.10
Rot. Bonds6

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

2-[methyl(2-phenylsulfanylbutanoyl)amino]acetic acid (PubChem CID 119346637) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[methyl(2-phenylsulfanylbutanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl(2-phenylsulfanylbutanoyl)amino]acetic acid
PubChem CID119346637
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-[methyl(2-phenylsulfanylbutanoyl)amino]acetic acid
SMILESCCC(Sc1ccccc1)C(=O)N(C)CC(=O)O
InChIInChI=1S/C13H17NO3S/c1-3-11(13(17)14(2)9-12(15)16)18-10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,15,16)
InChIKeyUNMJKDJMWWOHNI-UHFFFAOYSA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid
CID 119359152
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-methylidene-3-phenylsulfanylpentanoic acid
CID 175127890
(2S)-N,N-dibenzyl-2-(4-chlorophenyl)sulfanylbutanamide
CID 92682333
(2R)-N-ethyl-N-[[(3S)-oxolan-3-yl]methyl]-2-phenylsulfanylbutanamide
CID 95621072
2-(4-acetamidophenyl)sulfanyl-N,N-diphenylbutanamide
CID 19631326
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
(2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid
CID 119942887
3-phenylsulfanylhexan-2-one
CID 11117277
2-[(2-methoxy-2-phenylacetyl)-methylamino]acetic acid
CID 62098562
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide
CID 120947547
N-(2-amino-2-methylpropyl)-2-phenylsulfanylbutanamide
CID 119628134

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-phenylsulfanylbutanoyl)amino]acetic acid?
The IUPAC name of 2-[methyl(2-phenylsulfanylbutanoyl)amino]acetic acid (CID 119346637) is 2-[methyl(2-phenylsulfanylbutanoyl)amino]acetic acid.
What is the SMILES notation for 2-[methyl(2-phenylsulfanylbutanoyl)amino]acetic acid?
The canonical SMILES for 2-[methyl(2-phenylsulfanylbutanoyl)amino]acetic acid is CCC(Sc1ccccc1)C(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[methyl(2-phenylsulfanylbutanoyl)amino]acetic acid?
The InChIKey is UNMJKDJMWWOHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-11(13(17)14(2)9-12(15)16)18-10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,15,16).
What are the key properties of 2-[methyl(2-phenylsulfanylbutanoyl)amino]acetic acid?
2-[methyl(2-phenylsulfanylbutanoyl)amino]acetic acid has a molecular weight of 267.35 g/mol, XLogP of 2.10, 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]acetic acid is sourced from PubChem (CID 119346637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).