2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid

C11H13N3O4 — CID 61157183

IUPAC2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
SMILESNC(=O)CC(N)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C11H13N3O4/c12-7(5-9(13)15)10(16)14-8-4-2-1-3-6(8)11(17)18/h1-4,7H,5,12H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyYBTWAOMYSAKGON-UHFFFAOYSA-N
MW251.24 g/mol
LogP-0.47
Rot. Bonds5

About 2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid

2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid (PubChem CID 61157183) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
PubChem CID61157183
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
SMILESNC(=O)CC(N)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C11H13N3O4/c12-7(5-9(13)15)10(16)14-8-4-2-1-3-6(8)11(17)18/h1-4,7H,5,12H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyYBTWAOMYSAKGON-UHFFFAOYSA-N
XLogP-0.47
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 ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid
CID 62536880
2-amino-N-[2-(dimethylcarbamoyl)phenyl]butanediamide
CID 60847281
4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61158455
2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoic acid
CID 18323076
2-amino-N-phenylbutanediamide;dihydrochloride
CID 70455433
2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid
CID 115411602
2-[[(2R)-2-amino-2-phenylacetyl]amino]benzoic acid
CID 61157364
2-[(2-amino-4-methylpentanoyl)amino]benzamide
CID 24702801
(3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 70293663
2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid
CID 139246752
2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid
CID 61204569
4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 107813544

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
The IUPAC name of 2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid (CID 61157183) is 2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid.
What is the SMILES notation for 2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
The canonical SMILES for 2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid is NC(=O)CC(N)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
The InChIKey is YBTWAOMYSAKGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c12-7(5-9(13)15)10(16)14-8-4-2-1-3-6(8)11(17)18/h1-4,7H,5,12H2,(H2,13,15)(H,14,16)(H,17,18).
What are the key properties of 2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid has a molecular weight of 251.24 g/mol, XLogP of -0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid is sourced from PubChem (CID 61157183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).