2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid

C12H16N2O3S — CID 23018524

IUPAC2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid
SMILESCSCC(NC(=O)Nc1ccccc1C)C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-8-5-3-4-6-9(8)13-12(17)14-10(7-18-2)11(15)16/h3-6,10H,7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyCYLAEZHXQJAVEH-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.93
Rot. Bonds5

About 2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid

2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid (PubChem CID 23018524) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid
PubChem CID23018524
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid
SMILESCSCC(NC(=O)Nc1ccccc1C)C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-8-5-3-4-6-9(8)13-12(17)14-10(7-18-2)11(15)16/h3-6,10H,7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyCYLAEZHXQJAVEH-UHFFFAOYSA-N
XLogP1.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2013447
(2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 107642413
2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid
CID 107642342
2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid
CID 69256351
3-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196856
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196857
(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828556
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
1-(2-methylphenyl)-3-(1-phenylethyl)urea
CID 19165597
(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid
CID 67365262

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid?
The IUPAC name of 2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid (CID 23018524) is 2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid?
The canonical SMILES for 2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid is CSCC(NC(=O)Nc1ccccc1C)C(=O)O.
What is the InChIKey of 2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid?
The InChIKey is CYLAEZHXQJAVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8-5-3-4-6-9(8)13-12(17)14-10(7-18-2)11(15)16/h3-6,10H,7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid?
2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 23018524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).