4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid

C13H14N2O6 — CID 108799677

IUPAC4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid
SMILESCOC(=O)c1cccc(C(=O)NC(CC(N)=O)C(=O)O)c1
InChIInChI=1S/C13H14N2O6/c1-21-13(20)8-4-2-3-7(5-8)11(17)15-9(12(18)19)6-10(14)16/h2-5,9H,6H2,1H3,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyKARWMAADQUVWQO-UHFFFAOYSA-N
MW294.26 g/mol
LogP-0.47
Rot. Bonds6

About 4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid

4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid (PubChem CID 108799677) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid
PubChem CID108799677
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid
SMILESCOC(=O)c1cccc(C(=O)NC(CC(N)=O)C(=O)O)c1
InChIInChI=1S/C13H14N2O6/c1-21-13(20)8-4-2-3-7(5-8)11(17)15-9(12(18)19)6-10(14)16/h2-5,9H,6H2,1H3,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyKARWMAADQUVWQO-UHFFFAOYSA-N
XLogP-0.47
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
CID 24693230
4-amino-2-[(3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 16772747
4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid
CID 18717057
(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 30110651
(2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 81282859
(2S)-4-amino-2-[(4-fluoro-3-methylbenzoyl)amino]-4-oxobutanoic acid
CID 55230934
(2R)-4-amino-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821455
(2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 63714065
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435
methyl 3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
CID 108799703
(2R)-2-[(3-carbamoylbenzoyl)amino]-4-methylpentanoic acid
CID 78975452

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid (CID 108799677) is 4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid is COC(=O)c1cccc(C(=O)NC(CC(N)=O)C(=O)O)c1.
What is the InChIKey of 4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is KARWMAADQUVWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-21-13(20)8-4-2-3-7(5-8)11(17)15-9(12(18)19)6-10(14)16/h2-5,9H,6H2,1H3,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid?
4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 294.26 g/mol, XLogP of -0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 108799677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).