methyl 3-amino-4-(2-ethylbutanoylamino)benzoate

C14H20N2O3 — CID 110481379

IUPACmethyl 3-amino-4-(2-ethylbutanoylamino)benzoate
SMILESCCC(CC)C(=O)Nc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C14H20N2O3/c1-4-9(5-2)13(17)16-12-7-6-10(8-11(12)15)14(18)19-3/h6-9H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyKHNZHZGFDZDRGI-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.43
Rot. Bonds5

About methyl 3-amino-4-(2-ethylbutanoylamino)benzoate

methyl 3-amino-4-(2-ethylbutanoylamino)benzoate (PubChem CID 110481379) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 3-amino-4-(2-ethylbutanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2-ethylbutanoylamino)benzoate
PubChem CID110481379
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 3-amino-4-(2-ethylbutanoylamino)benzoate
SMILESCCC(CC)C(=O)Nc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C14H20N2O3/c1-4-9(5-2)13(17)16-12-7-6-10(8-11(12)15)14(18)19-3/h6-9H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyKHNZHZGFDZDRGI-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 3-amino-4-(2-ethylbutanoylamino)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

methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate
CID 110480708
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
N-(2-amino-4,5-dimethoxyphenyl)-2-ethylbutanamide
CID 28866736
methyl 3-amino-4-(3-methoxypropanoylamino)benzoate
CID 110480525
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309062
methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate
CID 108744856
methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate
CID 43703145
methyl 3-amino-4-(methanesulfonamido)benzoate
CID 163342868
(2S)-N-(2-amino-4-methoxyphenyl)-2-methylbutanamide
CID 40788880
methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate
CID 113000001

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2-ethylbutanoylamino)benzoate?
The IUPAC name of methyl 3-amino-4-(2-ethylbutanoylamino)benzoate (CID 110481379) is methyl 3-amino-4-(2-ethylbutanoylamino)benzoate.
What is the SMILES notation for methyl 3-amino-4-(2-ethylbutanoylamino)benzoate?
The canonical SMILES for methyl 3-amino-4-(2-ethylbutanoylamino)benzoate is CCC(CC)C(=O)Nc1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-(2-ethylbutanoylamino)benzoate?
The InChIKey is KHNZHZGFDZDRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-9(5-2)13(17)16-12-7-6-10(8-11(12)15)14(18)19-3/h6-9H,4-5,15H2,1-3H3,(H,16,17).
What are the key properties of methyl 3-amino-4-(2-ethylbutanoylamino)benzoate?
methyl 3-amino-4-(2-ethylbutanoylamino)benzoate has a molecular weight of 264.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(2-ethylbutanoylamino)benzoate is sourced from PubChem (CID 110481379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).