2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid

C12H11FN4O4 — CID 107438042

IUPAC2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid
SMILESN#Cc1c(F)cccc1NC(=O)N(CC(N)=O)CC(=O)O
InChIInChI=1S/C12H11FN4O4/c13-8-2-1-3-9(7(8)4-14)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)
InChIKeyJTEGQFYQUPOBAQ-UHFFFAOYSA-N
MW294.24 g/mol
LogP0.10
Rot. Bonds5

About 2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid (PubChem CID 107438042) has the molecular formula C12H11FN4O4 and a molecular weight of 294.24 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid
PubChem CID107438042
Molecular FormulaC12H11FN4O4
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC Name2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid
SMILESN#Cc1c(F)cccc1NC(=O)N(CC(N)=O)CC(=O)O
InChIInChI=1S/C12H11FN4O4/c13-8-2-1-3-9(7(8)4-14)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)
InChIKeyJTEGQFYQUPOBAQ-UHFFFAOYSA-N
XLogP0.10
TPSA136.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283991
2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 43656161
2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid
CID 107437408
3-amino-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580751
3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61201782
2-[(2-amino-2-oxoethyl)-[(3-chloro-2-methylphenyl)carbamoyl]amino]acetic acid
CID 107437366
2-amino-N-(2-cyano-3-fluorophenyl)acetamide
CID 43580746
2-[(2-amino-2-oxoethyl)-[(2-bromo-3-chlorophenyl)carbamoyl]amino]acetic acid
CID 107439466
2-[carboxymethyl-[(2,6-difluorophenyl)carbamoyl]amino]acetic acid
CID 63644934
2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid
CID 107809366
2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62639026
2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid
CID 114002681

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid (CID 107438042) is 2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid is N#Cc1c(F)cccc1NC(=O)N(CC(N)=O)CC(=O)O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid?
The InChIKey is JTEGQFYQUPOBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O4/c13-8-2-1-3-9(7(8)4-14)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-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid has a molecular weight of 294.24 g/mol, XLogP of 0.10, 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-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 107438042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).