4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid

C12H11ClN4O4 — CID 107809371

IUPAC4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESN#Cc1ccc(NC(=O)NC(CC(N)=O)C(=O)O)c(Cl)c1
InChIInChI=1S/C12H11ClN4O4/c13-7-3-6(5-14)1-2-8(7)16-12(21)17-9(11(19)20)4-10(15)18/h1-3,9H,4H2,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyLAJYKLCMIKDNBC-UHFFFAOYSA-N
MW310.70 g/mol
LogP0.66
Rot. Bonds5

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

4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 107809371) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is 4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID107809371
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Name4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESN#Cc1ccc(NC(=O)NC(CC(N)=O)C(=O)O)c(Cl)c1
InChIInChI=1S/C12H11ClN4O4/c13-7-3-6(5-14)1-2-8(7)16-12(21)17-9(11(19)20)4-10(15)18/h1-3,9H,4H2,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyLAJYKLCMIKDNBC-UHFFFAOYSA-N
XLogP0.66
TPSA145.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid
CID 107809363
(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid
CID 107809286
(2R)-4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828653
4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 82698190
3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107809378
(2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107829654
(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827471
4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154
(2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid
CID 107605873
(2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid
CID 80696808
(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910469
1-(2-chloro-4-cyanophenyl)-3-(4-cyanophenyl)urea
CID 107808221

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid (CID 107809371) is 4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid is N#Cc1ccc(NC(=O)NC(CC(N)=O)C(=O)O)c(Cl)c1.
What is the InChIKey of 4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is LAJYKLCMIKDNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c13-7-3-6(5-14)1-2-8(7)16-12(21)17-9(11(19)20)4-10(15)18/h1-3,9H,4H2,(H2,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid?
4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 310.70 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107809371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).