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

C12H15NO3S — CID 43240764

IUPAC3-[(2-phenylsulfanylacetyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CSc1ccccc1
InChIInChI=1S/C12H15NO3S/c1-9(7-12(15)16)13-11(14)8-17-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyCBLZZYPWWZDCQN-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.76
Rot. Bonds6

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

3-[(2-phenylsulfanylacetyl)amino]butanoic acid (PubChem CID 43240764) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[(2-phenylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(2-phenylsulfanylacetyl)amino]butanoic acid
PubChem CID43240764
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-[(2-phenylsulfanylacetyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CSc1ccccc1
InChIInChI=1S/C12H15NO3S/c1-9(7-12(15)16)13-11(14)8-17-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyCBLZZYPWWZDCQN-UHFFFAOYSA-N
XLogP1.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(2-phenylsulfanylacetyl)amino]butanoic 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

N-[(2R)-1-hydroxypropan-2-yl]-2-phenylsulfanylacetamide
CID 79031593
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240777
3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid
CID 43240732
N-(1-phenylpropan-2-yl)-2-phenylsulfanylacetamide
CID 142934157
N-[(2R)-3-methylbutan-2-yl]-2-phenylsulfanylacetamide
CID 94223671
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
N-(1-cyanopropan-2-yl)-2-phenylsulfanylacetamide
CID 78991804
N-[1-(2-methylphenoxy)propan-2-yl]-2-phenylsulfanylacetamide
CID 132650617
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-phenylsulfanylacetamide
CID 99998889
N-[(1S)-1-phenylpropyl]-2-phenylsulfanylacetamide
CID 94013315
3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43467436
N-[(1S)-1-(furan-2-yl)ethyl]-2-phenylsulfanylacetamide
CID 9482011

Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of 3-[(2-phenylsulfanylacetyl)amino]butanoic acid (CID 43240764) is 3-[(2-phenylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for 3-[(2-phenylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for 3-[(2-phenylsulfanylacetyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)CSc1ccccc1.
What is the InChIKey of 3-[(2-phenylsulfanylacetyl)amino]butanoic acid?
The InChIKey is CBLZZYPWWZDCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9(7-12(15)16)13-11(14)8-17-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(2-phenylsulfanylacetyl)amino]butanoic acid?
3-[(2-phenylsulfanylacetyl)amino]butanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 43240764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).