5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid

C14H18ClNO3 — CID 104681937

IUPAC5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
SMILESCc1ccc(Cl)cc1C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-9-5-6-11(15)8-12(9)13(17)16-7-3-4-10(2)14(18)19/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWFNDRYBIFPWBMS-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.88
Rot. Bonds6

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

5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid (PubChem CID 104681937) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
PubChem CID104681937
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
SMILESCc1ccc(Cl)cc1C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-9-5-6-11(15)8-12(9)13(17)16-7-3-4-10(2)14(18)19/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWFNDRYBIFPWBMS-UHFFFAOYSA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 82883346
5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid
CID 104682759
5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
CID 104682434
5-chloro-N-(5-hydroxy-4-methylpentyl)-2-methylbenzamide
CID 103861766
2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid
CID 104681725
5-[(4-hydroxy-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 107670917
N-(3-aminopropyl)-5-chloro-2-methylbenzamide
CID 82883577
5-chloro-2-methyl-N-[3-(methylamino)propyl]benzamide
CID 82883709
N-(4-aminobutyl)-5-chloro-2-methylbenzamide
CID 82883578
5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104682472
N-(4-bromopentyl)-4-chloro-2-methylbenzamide
CID 106131582
5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid
CID 113440696

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid (CID 104681937) is 5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid is Cc1ccc(Cl)cc1C(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid?
The InChIKey is WFNDRYBIFPWBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9-5-6-11(15)8-12(9)13(17)16-7-3-4-10(2)14(18)19/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid?
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 104681937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).