3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid

C13H16ClNO4 — CID 64672649

IUPAC3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1cc(Cl)ccc1C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C13H16ClNO4/c1-13(2,7-11(16)17)15-12(18)9-5-4-8(14)6-10(9)19-3/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyBQHRUBYLMKUPSJ-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.33
Rot. Bonds5

About 3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid

3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid (PubChem CID 64672649) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid
PubChem CID64672649
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1cc(Cl)ccc1C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C13H16ClNO4/c1-13(2,7-11(16)17)15-12(18)9-5-4-8(14)6-10(9)19-3/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyBQHRUBYLMKUPSJ-UHFFFAOYSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672701
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide
CID 107867430
4-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-methoxybenzamide
CID 62522464
3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 166241104
3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 81283508
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide
CID 107867840
4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-methoxybenzamide
CID 111335197
3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749914
3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 64672306
(2R)-4-amino-2-[(4-chloro-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821307
4-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 29278893
N'-benzoyl-4-chloro-2-methoxybenzohydrazide
CID 34594179

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid (CID 64672649) is 3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid is COc1cc(Cl)ccc1C(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is BQHRUBYLMKUPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-13(2,7-11(16)17)15-12(18)9-5-4-8(14)6-10(9)19-3/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid?
3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64672649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).