4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid

C13H16ClNO3 — CID 82883346

IUPAC4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid
SMILESCc1ccc(Cl)cc1C(=O)NCCC(C)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-8-3-4-10(14)7-11(8)12(16)15-6-5-9(2)13(17)18/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCJHRXLMWCBERBB-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.49
Rot. Bonds5

About 4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid

4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid (PubChem CID 82883346) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid
PubChem CID82883346
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid
SMILESCc1ccc(Cl)cc1C(=O)NCCC(C)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-8-3-4-10(14)7-11(8)12(16)15-6-5-9(2)13(17)18/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCJHRXLMWCBERBB-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104681937
4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80538483
4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 80538177
4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 80539155
5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid
CID 104682759
5-chloro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 115532800
5-chloro-N-(5-hydroxy-4-methylpentyl)-2-methylbenzamide
CID 103861766
4-[(2-chloro-3-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 81453598
4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 80538312
4-[(4-chloropyridine-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538436
5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
CID 104682434
(2R)-2-[(5-chloro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822930

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid (CID 82883346) is 4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid is Cc1ccc(Cl)cc1C(=O)NCCC(C)C(=O)O.
What is the InChIKey of 4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is CJHRXLMWCBERBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8-3-4-10(14)7-11(8)12(16)15-6-5-9(2)13(17)18/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid?
4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 82883346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).