(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid

C15H21NO5 — CID 61137510

IUPAC(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCCOc1cc(C(=O)N[C@H](C(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C15H21NO5/c1-5-21-12-8-10(6-7-11(12)20-4)14(17)16-13(9(2)3)15(18)19/h6-9,13H,5H2,1-4H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyIEBDZMRLSUCLFP-ZDUSSCGKSA-N
MW295.34 g/mol
LogP1.93
Rot. Bonds7

About (2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid

(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid (PubChem CID 61137510) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
PubChem CID61137510
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCCOc1cc(C(=O)N[C@H](C(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C15H21NO5/c1-5-21-12-8-10(6-7-11(12)20-4)14(17)16-13(9(2)3)15(18)19/h6-9,13H,5H2,1-4H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyIEBDZMRLSUCLFP-ZDUSSCGKSA-N
XLogP1.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic 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

N-[(2S)-butan-2-yl]-3-ethoxy-4-methoxybenzamide
CID 94335981
methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 61095584
2-[(4-ethoxy-3-methoxybenzoyl)amino]propanoic acid
CID 43092046
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 62675508
2-cyclopropyl-2-[(3-ethoxy-4-methoxybenzoyl)amino]acetic acid
CID 62696695
3-ethoxy-N-(1-hydroxybutan-2-yl)-4-methoxybenzamide
CID 43418103
(2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 107833549
3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 66166244
(2R)-2-[(3,4-diethoxybenzoyl)amino]-4-methylpentanoic acid
CID 119364336
2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid
CID 119169977
2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702980

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid (CID 61137510) is (2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid is CCOc1cc(C(=O)N[C@H](C(=O)O)C(C)C)ccc1OC.
What is the InChIKey of (2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is IEBDZMRLSUCLFP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO5/c1-5-21-12-8-10(6-7-11(12)20-4)14(17)16-13(9(2)3)15(18)19/h6-9,13H,5H2,1-4H3,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 61137510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).