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

C14H18ClNO4 — CID 62827749

IUPAC3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1ccc(Cl)cc1OC
InChIInChI=1S/C14H18ClNO4/c1-4-16(8-9(2)14(18)19)13(17)11-6-5-10(15)7-12(11)20-3/h5-7,9H,4,8H2,1-3H3,(H,18,19)
InChIKeyLHKMZGIUBKHSHS-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.53
Rot. Bonds6

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

3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 62827749) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid
PubChem CID62827749
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1ccc(Cl)cc1OC
InChIInChI=1S/C14H18ClNO4/c1-4-16(8-9(2)14(18)19)13(17)11-6-5-10(15)7-12(11)20-3/h5-7,9H,4,8H2,1-3H3,(H,18,19)
InChIKeyLHKMZGIUBKHSHS-UHFFFAOYSA-N
XLogP2.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-amino-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107207825
3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 103790952
3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852461
5-chloro-N-(2-cyanopropyl)-N-ethyl-2-methoxybenzamide
CID 54988535
3-[2-hydroxypropyl-(2-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 82324930
3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62827019
3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid
CID 62825771
3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107622510
1-(4-chloro-2-methoxyphenyl)propan-1-one
CID 19901195
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
N-(2-bromoethyl)-5-chloro-N-ethyl-2-methoxybenzamide
CID 80661232
3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107729348

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid (CID 62827749) is 3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)c1ccc(Cl)cc1OC.
What is the InChIKey of 3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is LHKMZGIUBKHSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-4-16(8-9(2)14(18)19)13(17)11-6-5-10(15)7-12(11)20-3/h5-7,9H,4,8H2,1-3H3,(H,18,19).
What are the key properties of 3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid?
3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62827749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).