5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid

C15H22N2O3 — CID 115432532

IUPAC5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid
SMILESCCC(CC)(CN)C(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-4-15(5-2,9-16)14(20)17-11-7-6-10(3)12(8-11)13(18)19/h6-8H,4-5,9,16H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyLHTMZWHMYGISNW-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.40
Rot. Bonds6

About 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid

5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid (PubChem CID 115432532) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid
PubChem CID115432532
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid
SMILESCCC(CC)(CN)C(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-4-15(5-2,9-16)14(20)17-11-7-6-10(3)12(8-11)13(18)19/h6-8H,4-5,9,16H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyLHTMZWHMYGISNW-UHFFFAOYSA-N
XLogP2.40
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid
CID 115432252
5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid
CID 113307660
4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid
CID 115432438
2-(aminomethyl)-N-(3-bromo-4-methylphenyl)-2-ethylbutanamide
CID 113308965
5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid
CID 55245402
5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid
CID 63652956
2-methyl-5-[[2-methyl-2-(methylamino)propanoyl]amino]benzoic acid
CID 63654554
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid
CID 115432269
3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]benzamide
CID 115432410
5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023087
2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 115431722
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid
CID 115432260

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid (CID 115432532) is 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid is CCC(CC)(CN)C(=O)Nc1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid?
The InChIKey is LHTMZWHMYGISNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-15(5-2,9-16)14(20)17-11-7-6-10(3)12(8-11)13(18)19/h6-8H,4-5,9,16H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid?
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 115432532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).