2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid

C15H22N2O3 — CID 115430415

IUPAC2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc(CN)cc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-3-15(4-2,14(19)20)10-17-13(18)12-7-5-11(9-16)6-8-12/h5-8H,3-4,9-10,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHHZXQJKVDOUOTB-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.77
Rot. Bonds7

About 2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid

2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid (PubChem CID 115430415) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid
PubChem CID115430415
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc(CN)cc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-3-15(4-2,14(19)20)10-17-13(18)12-7-5-11(9-16)6-8-12/h5-8H,3-4,9-10,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHHZXQJKVDOUOTB-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic 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

2-ethyl-2-[[[4-(methoxymethyl)benzoyl]amino]methyl]butanoic acid
CID 115429725
2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid
CID 120533411
2-ethyl-2-[[(4-propan-2-ylbenzoyl)amino]methyl]butanoic acid
CID 115429720
2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115430375
4-(aminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzamide
CID 115734394
4-(aminomethyl)-N-[2-(4-ethylphenyl)-2-methylpropyl]benzamide;hydrochloride
CID 119334153
4-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 106147923
2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid
CID 103999277
2-ethyl-2-[[[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]methyl]butanoic acid
CID 120533257
N-[[4-(aminomethyl)phenyl]methyl]-4-ethylbenzamide
CID 60918762
4-(aminomethyl)-N-(3-ethylpentan-3-yl)benzamide;hydrochloride
CID 119334920
2-[[(2,6-dichlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115429500

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid (CID 115430415) is 2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)c1ccc(CN)cc1)C(=O)O.
What is the InChIKey of 2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid?
The InChIKey is HHZXQJKVDOUOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-15(4-2,14(19)20)10-17-13(18)12-7-5-11(9-16)6-8-12/h5-8H,3-4,9-10,16H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid?
2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115430415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).