3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid

C13H18N2O4 — CID 115181227

IUPAC3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)C(N)CC(=O)O)cc1C
InChIInChI=1S/C13H18N2O4/c1-3-19-11-5-4-9(6-8(11)2)15-13(18)10(14)7-12(16)17/h4-6,10H,3,7,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyGSVOEOPPWIPDQC-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.13
Rot. Bonds6

About 3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid

3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid (PubChem CID 115181227) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid
PubChem CID115181227
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)C(N)CC(=O)O)cc1C
InChIInChI=1S/C13H18N2O4/c1-3-19-11-5-4-9(6-8(11)2)15-13(18)10(14)7-12(16)17/h4-6,10H,3,7,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyGSVOEOPPWIPDQC-UHFFFAOYSA-N
XLogP1.13
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(3-chloro-4-ethoxyphenyl)butanediamide
CID 54862584
1-(4-ethoxy-3-methylphenyl)-3-propan-2-ylurea
CID 47417327
4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid
CID 115219712
ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate
CID 115141822
(2S)-2-amino-N-(4-ethoxy-3-methoxyphenyl)pentanamide
CID 93268119
2-cyano-N-(4-ethoxy-3-methylphenyl)butanamide
CID 115188126
(2S)-2-amino-N-(3,4-diethoxyphenyl)hexanamide
CID 103830950
N-(4-ethoxy-3-methylphenyl)-2-(2-fluorophenyl)propanamide
CID 86902867
2,2,2-trichloro-N-(4-ethoxy-3-methylphenyl)acetamide
CID 100689633
3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid
CID 64894519
2-amino-N-(3-ethoxy-4-methoxyphenyl)-3-phenylpropanamide
CID 119286174
1-(4-ethoxy-3-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 111103703

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid (CID 115181227) is 3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid is CCOc1ccc(NC(=O)C(N)CC(=O)O)cc1C.
What is the InChIKey of 3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid?
The InChIKey is GSVOEOPPWIPDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-19-11-5-4-9(6-8(11)2)15-13(18)10(14)7-12(16)17/h4-6,10H,3,7,14H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid?
3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 115181227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).