2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid

C12H11ClN4O4 — CID 107809366

IUPAC2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid
SMILESN#Cc1ccc(NC(=O)N(CC(N)=O)CC(=O)O)c(Cl)c1
InChIInChI=1S/C12H11ClN4O4/c13-8-3-7(4-14)1-2-9(8)16-12(21)17(5-10(15)18)6-11(19)20/h1-3H,5-6H2,(H2,15,18)(H,16,21)(H,19,20)
InChIKeySUPMBAJQPDQUOU-UHFFFAOYSA-N
MW310.70 g/mol
LogP0.62
Rot. Bonds5

About 2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid (PubChem CID 107809366) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid
PubChem CID107809366
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Name2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid
SMILESN#Cc1ccc(NC(=O)N(CC(N)=O)CC(=O)O)c(Cl)c1
InChIInChI=1S/C12H11ClN4O4/c13-8-3-7(4-14)1-2-9(8)16-12(21)17(5-10(15)18)6-11(19)20/h1-3H,5-6H2,(H2,15,18)(H,16,21)(H,19,20)
InChIKeySUPMBAJQPDQUOU-UHFFFAOYSA-N
XLogP0.62
TPSA136.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid with MolForge

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Related Compounds

2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 107809291
3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107809258
2-[(2-amino-2-oxoethyl)-[(3-chloro-2-methylphenyl)carbamoyl]amino]acetic acid
CID 107437366
2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid
CID 107438042
2-[(2-amino-2-oxoethyl)-[(2-bromo-3-chlorophenyl)carbamoyl]amino]acetic acid
CID 107439466
4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107809371
2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid
CID 107437408
2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 107809314
2,5-dichloro-N-(2-chloro-4-cyanophenyl)benzamide
CID 103799731
3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide
CID 107809730
2-[carboxymethyl-[(4-chloro-2-fluorophenyl)carbamoyl]amino]acetic acid
CID 63645802
1-(2-chloro-4-cyanophenyl)-3-(4-cyanophenyl)urea
CID 107808221

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid (CID 107809366) is 2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid is N#Cc1ccc(NC(=O)N(CC(N)=O)CC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid?
The InChIKey is SUPMBAJQPDQUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c13-8-3-7(4-14)1-2-9(8)16-12(21)17(5-10(15)18)6-11(19)20/h1-3H,5-6H2,(H2,15,18)(H,16,21)(H,19,20).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid has a molecular weight of 310.70 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 107809366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).