3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid

C13H18N2O4 — CID 64894519

IUPAC3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid
SMILESCCCOc1cccc(NC(=O)C(N)CC(=O)O)c1
InChIInChI=1S/C13H18N2O4/c1-2-6-19-10-5-3-4-9(7-10)15-13(18)11(14)8-12(16)17/h3-5,7,11H,2,6,8,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyJXTGMRMINTWUDO-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.22
Rot. Bonds7

About 3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid

3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid (PubChem CID 64894519) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid
PubChem CID64894519
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid
SMILESCCCOc1cccc(NC(=O)C(N)CC(=O)O)c1
InChIInChI=1S/C13H18N2O4/c1-2-6-19-10-5-3-4-9(7-10)15-13(18)11(14)8-12(16)17/h3-5,7,11H,2,6,8,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyJXTGMRMINTWUDO-UHFFFAOYSA-N
XLogP1.22
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid
CID 64897056
2-amino-5-methoxy-N-(3-propoxyphenyl)pentanamide
CID 81082999
3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid
CID 64897249
3-amino-2-methyl-3-phenyl-N-(3-propoxyphenyl)propanamide
CID 119715007
2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid
CID 79023142
4-amino-5-[3-(2-methoxyethoxy)anilino]-5-oxopentanoic acid
CID 64890275
(2S)-2-amino-N-[3-(2-methylpropoxy)phenyl]pentanamide
CID 93360101
2-amino-2-(oxan-4-yl)-N-(3-propoxyphenyl)acetamide;hydrochloride
CID 120786651
ethyl N-(3-propoxyphenyl)carbamate
CID 60643143
(2S)-2-amino-N-[3-(2-methoxyethoxy)phenyl]propanamide;hydrochloride
CID 119289412
3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894583
(2R)-2-amino-N-[3-(2-fluoroethoxy)phenyl]propanamide
CID 119337996

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid (CID 64894519) is 3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid is CCCOc1cccc(NC(=O)C(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid?
The InChIKey is JXTGMRMINTWUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-6-19-10-5-3-4-9(7-10)15-13(18)11(14)8-12(16)17/h3-5,7,11H,2,6,8,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid?
3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid is sourced from PubChem (CID 64894519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).