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

C11H13N3O4 — CID 61156819

IUPAC4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1cccc(N)c1)C(=O)O
InChIInChI=1S/C11H13N3O4/c12-7-3-1-2-6(4-7)10(16)14-8(11(17)18)5-9(13)15/h1-4,8H,5,12H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyOIAMOXVFBKUCEC-UHFFFAOYSA-N
MW251.24 g/mol
LogP-0.67
Rot. Bonds5

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

4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid (PubChem CID 61156819) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
PubChem CID61156819
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1cccc(N)c1)C(=O)O
InChIInChI=1S/C11H13N3O4/c12-7-3-1-2-6(4-7)10(16)14-8(11(17)18)5-9(13)15/h1-4,8H,5,12H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyOIAMOXVFBKUCEC-UHFFFAOYSA-N
XLogP-0.67
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
CID 24693230
4-amino-2-[(3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 16772747
4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid
CID 108799677
(2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid
CID 112734855
(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 30110651
4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid
CID 18717057
(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 103870110
(2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 63714065
(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
CID 114022564
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 43084996
(2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid
CID 110834843

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid (CID 61156819) is 4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)c1cccc(N)c1)C(=O)O.
What is the InChIKey of 4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is OIAMOXVFBKUCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c12-7-3-1-2-6(4-7)10(16)14-8(11(17)18)5-9(13)15/h1-4,8H,5,12H2,(H2,13,15)(H,14,16)(H,17,18).
What are the key properties of 4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid?
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 251.24 g/mol, XLogP of -0.67, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 61156819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).