4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid

C13H18N2O3 — CID 81073583

IUPAC4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1ccc(CN)cc1)CC(=O)O
InChIInChI=1S/C13H18N2O3/c1-9(6-12(16)17)8-15-13(18)11-4-2-10(7-14)3-5-11/h2-5,9H,6-8,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyFSKJKEYUEJKLJL-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.99
Rot. Bonds6

About 4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid

4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid (PubChem CID 81073583) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid
PubChem CID81073583
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1ccc(CN)cc1)CC(=O)O
InChIInChI=1S/C13H18N2O3/c1-9(6-12(16)17)8-15-13(18)11-4-2-10(7-14)3-5-11/h2-5,9H,6-8,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyFSKJKEYUEJKLJL-UHFFFAOYSA-N
XLogP0.99
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzamido-3-methylbutanoic acid
CID 81064617
4-[[4-(dimethylamino)benzoyl]amino]-3-methylbutanoic acid
CID 81064641
(2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 114006820
4-[(4-amino-3-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81072525
4-(aminomethyl)-N-(2-methyl-3-thiophen-2-ylpropyl)benzamide
CID 119335347
4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107675055
4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 81065212
4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 113396656
N-(3-amino-2-methylpropyl)-4-propylbenzamide;hydrochloride
CID 119995304
4-(aminomethyl)-N-(2-phenylbutyl)benzamide;hydrochloride
CID 119271718
4-(aminomethyl)-N-[(2R)-butan-2-yl]benzamide
CID 30046782
N-(3-amino-2-methylpropyl)-4-methylbenzamide
CID 62668533

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid (CID 81073583) is 4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid is CC(CNC(=O)c1ccc(CN)cc1)CC(=O)O.
What is the InChIKey of 4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is FSKJKEYUEJKLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(6-12(16)17)8-15-13(18)11-4-2-10(7-14)3-5-11/h2-5,9H,6-8,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid?
4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 81073583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).