3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid

C15H22N2O3 — CID 65493934

IUPAC3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1ccc(N)cc1)CC(=O)O
InChIInChI=1S/C15H22N2O3/c1-10(2)7-11(8-14(18)19)9-17-15(20)12-3-5-13(16)6-4-12/h3-6,10-11H,7-9,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyQVJVVSZVTTXASV-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.14
Rot. Bonds7

About 3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid

3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 65493934) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
PubChem CID65493934
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1ccc(N)cc1)CC(=O)O
InChIInChI=1S/C15H22N2O3/c1-10(2)7-11(8-14(18)19)9-17-15(20)12-3-5-13(16)6-4-12/h3-6,10-11H,7-9,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyQVJVVSZVTTXASV-UHFFFAOYSA-N
XLogP2.14
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492868
3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493525
(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494092
(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492448
3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494736
(3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid
CID 114326702
4-amino-N-[2-[(4-aminobenzoyl)amino]propyl]benzamide
CID 3100251
(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 107688084
3-[[(4-propan-2-ylbenzoyl)amino]methyl]pentanoic acid
CID 81065974
4-amino-N-(2-aminopropyl)benzamide
CID 130891998
(3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 104742465
3-[[(2-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492460

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid (CID 65493934) is 3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)c1ccc(N)cc1)CC(=O)O.
What is the InChIKey of 3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is QVJVVSZVTTXASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)7-11(8-14(18)19)9-17-15(20)12-3-5-13(16)6-4-12/h3-6,10-11H,7-9,16H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid?
3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65493934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).