2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid

C14H19NO3 — CID 104681725

IUPAC2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid
SMILESCc1ccccc1C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-10-6-3-4-8-12(10)13(16)15-9-5-7-11(2)14(17)18/h3-4,6,8,11H,5,7,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIHPUYOINEDHHAO-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.23
Rot. Bonds6

About 2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid

2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid (PubChem CID 104681725) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid
PubChem CID104681725
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid
SMILESCc1ccccc1C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-10-6-3-4-8-12(10)13(16)15-9-5-7-11(2)14(17)18/h3-4,6,8,11H,5,7,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIHPUYOINEDHHAO-UHFFFAOYSA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.23
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

5-[(2-hydroxybenzoyl)amino]-2-methylpentanoic acid
CID 104681612
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104681937
5-[(4-hydroxy-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 107670917
2-methyl-5-[(2-methylpyridine-3-carbonyl)amino]pentanoic acid
CID 113440647
2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid
CID 104682724
4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid
CID 114023739
N-(3-bromopropyl)-2-methylbenzamide
CID 43133629
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093
N-hexyl-2-methylbenzamide
CID 3017102
N-(4-bromobutyl)-2-methylbenzamide
CID 106845968
5-[(2-bromo-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 113440669
4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 80538349

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid?
The IUPAC name of 2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid (CID 104681725) is 2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid is Cc1ccccc1C(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid?
The InChIKey is IHPUYOINEDHHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-6-3-4-8-12(10)13(16)15-9-5-7-11(2)14(17)18/h3-4,6,8,11H,5,7,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid?
2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 104681725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).