2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid

C11H21F3N3O4P — CID 54568245

IUPAC2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESCC(C)NP(=O)(CN(CC(=O)O)C(=O)C(F)(F)F)NC(C)C
InChIInChI=1S/C11H21F3N3O4P/c1-7(2)15-22(21,16-8(3)4)6-17(5-9(18)19)10(20)11(12,13)14/h7-8H,5-6H2,1-4H3,(H,18,19)(H2,15,16,21)
InChIKeyZVJNNWDCXCYTKV-UHFFFAOYSA-N
MW347.27 g/mol
LogP1.61
Rot. Bonds8

About 2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid

2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 54568245) has the molecular formula C11H21F3N3O4P and a molecular weight of 347.27 g/mol. Its IUPAC name is 2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID54568245
Molecular FormulaC11H21F3N3O4P
Molecular Weight347.27 g/mol
Exact Mass347.12
IUPAC Name2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESCC(C)NP(=O)(CN(CC(=O)O)C(=O)C(F)(F)F)NC(C)C
InChIInChI=1S/C11H21F3N3O4P/c1-7(2)15-22(21,16-8(3)4)6-17(5-9(18)19)10(20)11(12,13)14/h7-8H,5-6H2,1-4H3,(H,18,19)(H2,15,16,21)
InChIKeyZVJNNWDCXCYTKV-UHFFFAOYSA-N
XLogP1.61
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of 2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid (CID 54568245) is 2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for 2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for 2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid is CC(C)NP(=O)(CN(CC(=O)O)C(=O)C(F)(F)F)NC(C)C.
What is the InChIKey of 2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is ZVJNNWDCXCYTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N3O4P/c1-7(2)15-22(21,16-8(3)4)6-17(5-9(18)19)10(20)11(12,13)14/h7-8H,5-6H2,1-4H3,(H,18,19)(H2,15,16,21).
What are the key properties of 2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid?
2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 347.27 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 54568245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).