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

C9H14F3N3O4 — CID 79266053

IUPAC2-[[3-(methylamino)-3-oxopropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCNC(=O)CCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H14F3N3O4/c1-13-6(16)2-3-14-8(19)15(4-7(17)18)5-9(10,11)12/h2-5H2,1H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyZLSMCQZLVCMWFC-UHFFFAOYSA-N
MW285.22 g/mol
LogP-0.22
Rot. Bonds6

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

2-[[3-(methylamino)-3-oxopropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266053) has the molecular formula C9H14F3N3O4 and a molecular weight of 285.22 g/mol. Its IUPAC name is 2-[[3-(methylamino)-3-oxopropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(methylamino)-3-oxopropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266053
Molecular FormulaC9H14F3N3O4
Molecular Weight285.22 g/mol
Exact Mass285.09
IUPAC Name2-[[3-(methylamino)-3-oxopropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCNC(=O)CCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H14F3N3O4/c1-13-6(16)2-3-14-8(19)15(4-7(17)18)5-9(10,11)12/h2-5H2,1H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyZLSMCQZLVCMWFC-UHFFFAOYSA-N
XLogP-0.22
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methylamino)-3-oxopropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[3-(methylamino)-3-oxopropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266053) is 2-[[3-(methylamino)-3-oxopropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-(methylamino)-3-oxopropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-(methylamino)-3-oxopropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CNC(=O)CCNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[3-(methylamino)-3-oxopropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is ZLSMCQZLVCMWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O4/c1-13-6(16)2-3-14-8(19)15(4-7(17)18)5-9(10,11)12/h2-5H2,1H3,(H,13,16)(H,14,19)(H,17,18).
What are the key properties of 2-[[3-(methylamino)-3-oxopropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[3-(methylamino)-3-oxopropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 285.22 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methylamino)-3-oxopropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).