2-[(3-amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C8H12F3N3O4 — CID 79266262

IUPAC2-[(3-amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESNC(=O)CCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H12F3N3O4/c9-8(10,11)4-14(3-6(16)17)7(18)13-2-1-5(12)15/h1-4H2,(H2,12,15)(H,13,18)(H,16,17)
InChIKeyBZVDIPKVGYOIKK-UHFFFAOYSA-N
MW271.19 g/mol
LogP-0.48
Rot. Bonds6

About 2-[(3-amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3-amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266262) has the molecular formula C8H12F3N3O4 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-[(3-amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266262
Molecular FormulaC8H12F3N3O4
Molecular Weight271.19 g/mol
Exact Mass271.08
IUPAC Name2-[(3-amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESNC(=O)CCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H12F3N3O4/c9-8(10,11)4-14(3-6(16)17)7(18)13-2-1-5(12)15/h1-4H2,(H2,12,15)(H,13,18)(H,16,17)
InChIKeyBZVDIPKVGYOIKK-UHFFFAOYSA-N
XLogP-0.48
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266262) is 2-[(3-amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is NC(=O)CCNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(3-amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is BZVDIPKVGYOIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O4/c9-8(10,11)4-14(3-6(16)17)7(18)13-2-1-5(12)15/h1-4H2,(H2,12,15)(H,13,18)(H,16,17).
What are the key properties of 2-[(3-amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 271.19 g/mol, XLogP of -0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).