3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

C14H19ClN2O3 — CID 62852285

IUPAC3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-4-17(8-10(3)13(18)19)14(20)16-12-6-5-9(2)7-11(12)15/h5-7,10H,4,8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyKTICVJJIABMWNI-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.22
Rot. Bonds5

About 3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62852285) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID62852285
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-4-17(8-10(3)13(18)19)14(20)16-12-6-5-9(2)7-11(12)15/h5-7,10H,4,8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyKTICVJJIABMWNI-UHFFFAOYSA-N
XLogP3.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851774
2-[(2-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63065085
3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851757
3-[ethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853366
3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852461
3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107614607
3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62853547
3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107622510
3-[ethyl-[(3-fluoro-5-methylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 79050237
3-[ethyl-[1-(4-methylphenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62851777
3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62826476
N-(2-chloro-4-methylphenyl)-2-methylpentanamide
CID 67710308

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (CID 62852285) is 3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)Nc1ccc(C)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is KTICVJJIABMWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-4-17(8-10(3)13(18)19)14(20)16-12-6-5-9(2)7-11(12)15/h5-7,10H,4,8H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62852285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).