3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid

C13H18N2O5 — CID 155231411

IUPAC3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid
SMILESCOC(OC)C(CC(=O)O)NC(=O)c1cccc(N)c1
InChIInChI=1S/C13H18N2O5/c1-19-13(20-2)10(7-11(16)17)15-12(18)8-4-3-5-9(14)6-8/h3-6,10,13H,7,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyALPVYELMISBNIG-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.46
Rot. Bonds7

About 3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid

3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid (PubChem CID 155231411) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid.

Molecular Properties

Compound Name3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid
PubChem CID155231411
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid
SMILESCOC(OC)C(CC(=O)O)NC(=O)c1cccc(N)c1
InChIInChI=1S/C13H18N2O5/c1-19-13(20-2)10(7-11(16)17)15-12(18)8-4-3-5-9(14)6-8/h3-6,10,13H,7,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyALPVYELMISBNIG-UHFFFAOYSA-N
XLogP0.46
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride
CID 119695196
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate
CID 91203599
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
3-[(3-aminobenzoyl)amino]-2-methoxypropanoic acid
CID 106109026
3-amino-N-[(2S)-butan-2-yl]benzamide
CID 42427278
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
3-amino-N-(2,2-dimethyl-1-phenylpropyl)benzamide
CID 43705350
benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate
CID 54284378
3-[(3-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 43712134
4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid
CID 15111552

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid?
The IUPAC name of 3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid (CID 155231411) is 3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid.
What is the SMILES notation for 3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid?
The canonical SMILES for 3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid is COC(OC)C(CC(=O)O)NC(=O)c1cccc(N)c1.
What is the InChIKey of 3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid?
The InChIKey is ALPVYELMISBNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-19-13(20-2)10(7-11(16)17)15-12(18)8-4-3-5-9(14)6-8/h3-6,10,13H,7,14H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid?
3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid is sourced from PubChem (CID 155231411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).