4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid

C11H14N4O4 — CID 61404827

IUPAC4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)Nc1ccccc1N)C(=O)O
InChIInChI=1S/C11H14N4O4/c12-6-3-1-2-4-7(6)14-11(19)15-8(10(17)18)5-9(13)16/h1-4,8H,5,12H2,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyJKBPTBXEHATYCK-UHFFFAOYSA-N
MW266.26 g/mol
LogP-0.28
Rot. Bonds5

About 4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid

4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 61404827) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID61404827
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)Nc1ccccc1N)C(=O)O
InChIInChI=1S/C11H14N4O4/c12-6-3-1-2-4-7(6)14-11(19)15-8(10(17)18)5-9(13)16/h1-4,8H,5,12H2,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyJKBPTBXEHATYCK-UHFFFAOYSA-N
XLogP-0.28
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63714892
(2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825787
(2R)-4-amino-4-oxo-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 107825672
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084615
4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 16776649
(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828557
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699
(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825937
tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
CID 162387350
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
(2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid
CID 63714897

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid (CID 61404827) is 4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)Nc1ccccc1N)C(=O)O.
What is the InChIKey of 4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is JKBPTBXEHATYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c12-6-3-1-2-4-7(6)14-11(19)15-8(10(17)18)5-9(13)16/h1-4,8H,5,12H2,(H2,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid?
4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 266.26 g/mol, XLogP of -0.28, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 61404827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).