2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid

C11H10F3N3O4 — CID 107437408

IUPAC2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C11H10F3N3O4/c12-5-1-2-6(10(14)9(5)13)16-11(21)17(3-7(15)18)4-8(19)20/h1-2H,3-4H2,(H2,15,18)(H,16,21)(H,19,20)
InChIKeyKQCTUIVVELWAJQ-UHFFFAOYSA-N
MW305.21 g/mol
LogP0.51
Rot. Bonds5

About 2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid (PubChem CID 107437408) has the molecular formula C11H10F3N3O4 and a molecular weight of 305.21 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid
PubChem CID107437408
Molecular FormulaC11H10F3N3O4
Molecular Weight305.21 g/mol
Exact Mass305.06
IUPAC Name2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C11H10F3N3O4/c12-5-1-2-6(10(14)9(5)13)16-11(21)17(3-7(15)18)4-8(19)20/h1-2H,3-4H2,(H2,15,18)(H,16,21)(H,19,20)
InChIKeyKQCTUIVVELWAJQ-UHFFFAOYSA-N
XLogP0.51
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid
CID 107438042
2-[carboxymethyl-[(4-chloro-2-fluorophenyl)carbamoyl]amino]acetic acid
CID 63645802
2-[(2-amino-2-oxoethyl)-[(3-chloro-2-methylphenyl)carbamoyl]amino]acetic acid
CID 107437366
2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid
CID 60839471
2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid
CID 107809366
2-[(2-amino-2-oxoethyl)-[(2-bromo-3-chlorophenyl)carbamoyl]amino]acetic acid
CID 107439466
2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid
CID 107439128
2-[(2-amino-2-oxoethyl)-[[2-(methoxymethyl)phenyl]carbamoyl]amino]acetic acid
CID 107438314
2-[(2-amino-2-oxoethyl)-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 107437614
2-[(2-amino-2-oxoethyl)-[(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 107435187
2-[(2-amino-2-oxoethyl)-(2,5-difluorobenzoyl)amino]acetic acid
CID 107433914
1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea
CID 108892591

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid (CID 107437408) is 2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid is NC(=O)CN(CC(=O)O)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid?
The InChIKey is KQCTUIVVELWAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O4/c12-5-1-2-6(10(14)9(5)13)16-11(21)17(3-7(15)18)4-8(19)20/h1-2H,3-4H2,(H2,15,18)(H,16,21)(H,19,20).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid has a molecular weight of 305.21 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 107437408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).