4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid

C14H19ClN2O3 — CID 115432438

IUPAC4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid
SMILESCCC(CC)(CN)C(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-3-14(4-2,8-16)13(20)17-9-5-6-10(12(18)19)11(15)7-9/h5-7H,3-4,8,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyZBVFOMWJYSMTFL-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.74
Rot. Bonds6

About 4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid

4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid (PubChem CID 115432438) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid
PubChem CID115432438
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid
SMILESCCC(CC)(CN)C(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-3-14(4-2,8-16)13(20)17-9-5-6-10(12(18)19)11(15)7-9/h5-7H,3-4,8,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyZBVFOMWJYSMTFL-UHFFFAOYSA-N
XLogP2.74
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic 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

5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid
CID 115432532
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid
CID 115432252
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid
CID 115432260
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid
CID 115432269
2-(aminomethyl)-N-(3-bromo-4-methylphenyl)-2-ethylbutanamide
CID 113308965
3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]benzamide
CID 115432410
2-(aminomethyl)-N-[4-[(dimethylamino)methyl]phenyl]-2-ethylbutanamide
CID 115431890
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
4-(2-aminopentanoylamino)-2-chlorobenzoic acid
CID 61399026
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61399201
2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 115431722
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid (CID 115432438) is 4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid is CCC(CC)(CN)C(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid?
The InChIKey is ZBVFOMWJYSMTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-3-14(4-2,8-16)13(20)17-9-5-6-10(12(18)19)11(15)7-9/h5-7H,3-4,8,16H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid?
4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 115432438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).