5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid

C16H24N2O3 — CID 65291238

IUPAC5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C(C)CCCC(C)N)cc1C(=O)O
InChIInChI=1S/C16H24N2O3/c1-10-7-8-13(9-14(10)16(20)21)18-15(19)11(2)5-4-6-12(3)17/h7-9,11-12H,4-6,17H2,1-3H3,(H,18,19)(H,20,21)
InChIKeySTBXHQGRKCEBEQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.79
Rot. Bonds7

About 5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid

5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid (PubChem CID 65291238) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid
PubChem CID65291238
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C(C)CCCC(C)N)cc1C(=O)O
InChIInChI=1S/C16H24N2O3/c1-10-7-8-13(9-14(10)16(20)21)18-15(19)11(2)5-4-6-12(3)17/h7-9,11-12H,4-6,17H2,1-3H3,(H,18,19)(H,20,21)
InChIKeySTBXHQGRKCEBEQ-UHFFFAOYSA-N
XLogP2.79
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-N-(4-fluoro-3-methylphenyl)-2-methylheptanamide
CID 65291128
5-[(6-amino-2-methylheptanoyl)amino]-2-fluorobenzamide
CID 65290752
5-(2-aminopentanoylamino)-2-methylbenzoic acid
CID 63654195
5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023087
2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid
CID 65292299
6-amino-N-(3,5-dimethylphenyl)-2-methylheptanamide
CID 65292589
5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid
CID 112547696
6-amino-N-(3-fluorophenyl)-2-methylheptanamide
CID 65292739
6-amino-N-(3-hydroxy-4-methoxyphenyl)-2-methylheptanamide
CID 65290661
5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513291
6-amino-N-(3-ethylphenyl)-2-methylheptanamide
CID 65293048
6-amino-N-(4-cyanophenyl)-2-methylheptanamide
CID 65293297

Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid (CID 65291238) is 5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid is Cc1ccc(NC(=O)C(C)CCCC(C)N)cc1C(=O)O.
What is the InChIKey of 5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid?
The InChIKey is STBXHQGRKCEBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10-7-8-13(9-14(10)16(20)21)18-15(19)11(2)5-4-6-12(3)17/h7-9,11-12H,4-6,17H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid?
5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 65291238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).