2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C14H19ClN2O3S — CID 106861975

IUPAC2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCc1ccc(C)cc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O3S/c1-9-3-4-10(11(15)7-9)8-16-14(20)17-12(13(18)19)5-6-21-2/h3-4,7,12H,5-6,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyOYFJAQJWLSNGPK-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.65
Rot. Bonds7

About 2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 106861975) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID106861975
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCc1ccc(C)cc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O3S/c1-9-3-4-10(11(15)7-9)8-16-14(20)17-12(13(18)19)5-6-21-2/h3-4,7,12H,5-6,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyOYFJAQJWLSNGPK-UHFFFAOYSA-N
XLogP2.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104941436
(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate
CID 7560115
2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108891031
(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 29030929
(2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106037970
2-[2-(3-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62313413
2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid
CID 60707388
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107576373
(2R)-2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910038
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 106861975) is 2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)NCc1ccc(C)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is OYFJAQJWLSNGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-9-3-4-10(11(15)7-9)8-16-14(20)17-12(13(18)19)5-6-21-2/h3-4,7,12H,5-6,8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 330.84 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 106861975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).