2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid

C12H15NO3S — CID 43183450

IUPAC2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
SMILESCSCCC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c1-17-8-7-10(14)13-11(12(15)16)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyANQHJIBRCFOBQJ-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.68
Rot. Bonds6

About 2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid

2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid (PubChem CID 43183450) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
PubChem CID43183450
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
SMILESCSCCC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c1-17-8-7-10(14)13-11(12(15)16)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyANQHJIBRCFOBQJ-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(3-methylsulfanylpropanoylamino)-2-phenylacetic 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

2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
CID 43183457
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
CID 104898570
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
(2R)-2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-phenylacetic acid
CID 119367976
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
CID 108808775
(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid
CID 93310108
2-[4-(methylamino)butanoylamino]-2-phenylacetic acid
CID 61157870
(2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid
CID 119372714
(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetic acid
CID 3049856
(2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid
CID 166385936

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid?
The IUPAC name of 2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid (CID 43183450) is 2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid.
What is the SMILES notation for 2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid?
The canonical SMILES for 2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid is CSCCC(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid?
The InChIKey is ANQHJIBRCFOBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-17-8-7-10(14)13-11(12(15)16)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid?
2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid has a molecular weight of 253.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid is sourced from PubChem (CID 43183450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).