2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid

C13H17NO3S — CID 43237479

IUPAC2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC(C)c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-9(11-6-4-3-5-7-11)14-12(15)8-18-10(2)13(16)17/h3-7,9-10H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBSIPILPSVPRHOU-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.07
Rot. Bonds6

About 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid

2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid (PubChem CID 43237479) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid
PubChem CID43237479
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC(C)c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-9(11-6-4-3-5-7-11)14-12(15)8-18-10(2)13(16)17/h3-7,9-10H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBSIPILPSVPRHOU-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic 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-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
2-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid
CID 43237373
2-(2-methylphenyl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 9330226
2-(2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 9330230
methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate
CID 18078994
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108
N-[(1R)-1-phenylethyl]-2-sulfanylacetamide
CID 130013972
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
2-fluoro-N-(1-phenylethyl)acetamide
CID 10329953
2-(4-fluorophenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 894218
2-(3-chlorophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 2951148
2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid
CID 60920875

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid (CID 43237479) is 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid is CC(SCC(=O)NC(C)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid?
The InChIKey is BSIPILPSVPRHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(11-6-4-3-5-7-11)14-12(15)8-18-10(2)13(16)17/h3-7,9-10H,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid?
2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).