2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid

C13H17ClN2O3 — CID 66253516

IUPAC2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-4-10(12(17)18)16(3)13(19)15-11-8(2)6-5-7-9(11)14/h5-7,10H,4H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyPJGBLOIUQPHRTA-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.98
Rot. Bonds4

About 2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid

2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid (PubChem CID 66253516) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid
PubChem CID66253516
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-4-10(12(17)18)16(3)13(19)15-11-8(2)6-5-7-9(11)14/h5-7,10H,4H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyPJGBLOIUQPHRTA-UHFFFAOYSA-N
XLogP2.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic 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

3-(2-chloro-6-methylphenyl)-1-methyl-1-(2-phenylethyl)urea
CID 4986373
2-[(2-chloro-6-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 66251389
(2R)-2-amino-N-(2-chloro-6-methylphenyl)butanamide
CID 66255891
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61195133
(2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid
CID 748979
2-[[(2S)-butan-2-yl]amino]-N-(2-chloro-6-methylphenyl)acetamide
CID 124514697
(2R)-2-[(2-chloro-6-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757028
2-[(4-methoxy-2-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 62871729
1-carbamimidoyl-3-(2-chloro-6-methylphenyl)-1-methylurea
CID 20543686
2-[methyl-[(3-methyl-2-pyridinyl)methylcarbamoyl]amino]butanoic acid
CID 55206343
3-(2-chloro-6-methylphenyl)-1-(furan-2-ylmethyl)-1-methylurea
CID 74227068
N-(2-chloro-6-methylphenyl)-2-[di(propan-2-yl)amino]acetamide;hydrochloride
CID 138402190

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid?
The IUPAC name of 2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid (CID 66253516) is 2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid?
The canonical SMILES for 2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)Nc1c(C)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid?
The InChIKey is PJGBLOIUQPHRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-4-10(12(17)18)16(3)13(19)15-11-8(2)6-5-7-9(11)14/h5-7,10H,4H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid?
2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 66253516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).