2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C14H20N2O3S — CID 3693101

IUPAC2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1cccc(C)c1C)C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-9-5-4-6-11(10(9)2)15-14(19)16-12(13(17)18)7-8-20-3/h4-6,12H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyJERKMFMMKZEPMS-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.63
Rot. Bonds6

About 2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 3693101) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID3693101
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1cccc(C)c1C)C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-9-5-4-6-11(10(9)2)15-14(19)16-12(13(17)18)7-8-20-3/h4-6,12H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyJERKMFMMKZEPMS-UHFFFAOYSA-N
XLogP2.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107627451
2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61182358
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81086394
2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid
CID 23018524
2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 63327509
methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2013447
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307321
(2R)-2-[(2-cyano-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909928
(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828556
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 3693101) is 2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Nc1cccc(C)c1C)C(=O)O.
What is the InChIKey of 2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is JERKMFMMKZEPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9-5-4-6-11(10(9)2)15-14(19)16-12(13(17)18)7-8-20-3/h4-6,12H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3693101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).