5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid

C14H18ClNO3 — CID 113440696

IUPAC5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid
SMILESCc1cc(Cl)cc(C(=O)NCCCC(C)C(=O)O)c1
InChIInChI=1S/C14H18ClNO3/c1-9-6-11(8-12(15)7-9)13(17)16-5-3-4-10(2)14(18)19/h6-8,10H,3-5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQRMYMELIWZTRGU-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.88
Rot. Bonds6

About 5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid

5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid (PubChem CID 113440696) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid
PubChem CID113440696
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Name5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid
SMILESCc1cc(Cl)cc(C(=O)NCCCC(C)C(=O)O)c1
InChIInChI=1S/C14H18ClNO3/c1-9-6-11(8-12(15)7-9)13(17)16-5-3-4-10(2)14(18)19/h6-8,10H,3-5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQRMYMELIWZTRGU-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 ≤ 500283.76
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

3-chloro-N-(5-hydroxy-4-methylpentyl)-5-methylbenzamide
CID 113340834
3-chloro-N-(3-hydroxybutyl)-5-methylbenzamide
CID 81002624
5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid
CID 107971700
N-(5-bromopentyl)-3-chloro-5-methylbenzamide
CID 107321722
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104681937
2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
CID 104682373
3-chloro-N-(2-chloropropyl)-5-methylbenzamide
CID 114296400
2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid
CID 114819196
2-methyl-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 104681984
5-[(3-amino-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 112547774
N-(4-aminopentyl)-3,5-dimethylbenzamide
CID 114146406
5-[(5,6-dichloropyridine-3-carbonyl)amino]-2-methylpentanoic acid
CID 104682536

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid (CID 113440696) is 5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid is Cc1cc(Cl)cc(C(=O)NCCCC(C)C(=O)O)c1.
What is the InChIKey of 5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid?
The InChIKey is QRMYMELIWZTRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9-6-11(8-12(15)7-9)13(17)16-5-3-4-10(2)14(18)19/h6-8,10H,3-5H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid?
5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid has a molecular weight of 283.76 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-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 113440696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).