methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate

C14H20N2O3 — CID 61258918

IUPACmethyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate
SMILESCCC(C)C(N)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H20N2O3/c1-4-9(2)12(15)13(17)16-11-7-5-10(6-8-11)14(18)19-3/h5-9,12H,4,15H2,1-3H3,(H,16,17)
InChIKeyRWNAPEPRMNFPJM-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.79
Rot. Bonds5

About methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate

methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate (PubChem CID 61258918) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate
PubChem CID61258918
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate
SMILESCCC(C)C(N)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H20N2O3/c1-4-9(2)12(15)13(17)16-11-7-5-10(6-8-11)14(18)19-3/h5-9,12H,4,15H2,1-3H3,(H,16,17)
InChIKeyRWNAPEPRMNFPJM-UHFFFAOYSA-N
XLogP1.79
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate 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

4-[(2-amino-3-methylpentanoyl)amino]benzamide
CID 24711827
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-N-ethylbenzamide
CID 61174601
(2S)-2-amino-N-(4-iodophenyl)-3-methylpentanamide
CID 61173167
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
4-[(2-amino-3-methylpentanoyl)amino]-N-phenylbenzamide;hydrochloride
CID 119756450
2-amino-N-(4-butan-2-ylphenyl)-3-methylpentanamide
CID 43702138
2-amino-N-(4-chlorophenyl)-3-methylpentanamide;hydrochloride
CID 119671236
(2S)-2-amino-N-(4-tert-butylphenyl)-3-methylpentanamide
CID 22690860
(2S)-2-amino-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 61172450
(2S,3S)-2-amino-3-methyl-N-pyridin-4-ylpentanamide
CID 61148096

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate?
The IUPAC name of methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate (CID 61258918) is methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate is CCC(C)C(N)C(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate?
The InChIKey is RWNAPEPRMNFPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-9(2)12(15)13(17)16-11-7-5-10(6-8-11)14(18)19-3/h5-9,12H,4,15H2,1-3H3,(H,16,17).
What are the key properties of methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate?
methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate has a molecular weight of 264.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate is sourced from PubChem (CID 61258918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).