2-[[bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid

C7H11F3N3O3PS — CID 54501472

IUPAC2-[[bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESCNC(NC)(P=S)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C7H11F3N3O3PS/c1-11-7(12-2,17-18)13(3-4(14)15)5(16)6(8,9)10/h11-12H,3H2,1-2H3,(H,14,15)
InChIKeyKCHJTXNHDQPXNZ-UHFFFAOYSA-N
MW305.22 g/mol
LogP-0.08
Rot. Bonds6

About 2-[[bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid

2-[[bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 54501472) has the molecular formula C7H11F3N3O3PS and a molecular weight of 305.22 g/mol. Its IUPAC name is 2-[[bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID54501472
Molecular FormulaC7H11F3N3O3PS
Molecular Weight305.22 g/mol
Exact Mass305.02
IUPAC Name2-[[bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESCNC(NC)(P=S)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C7H11F3N3O3PS/c1-11-7(12-2,17-18)13(3-4(14)15)5(16)6(8,9)10/h11-12H,3H2,1-2H3,(H,14,15)
InChIKeyKCHJTXNHDQPXNZ-UHFFFAOYSA-N
XLogP-0.08
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of 2-[[bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid (CID 54501472) is 2-[[bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for 2-[[bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for 2-[[bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid is CNC(NC)(P=S)N(CC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 2-[[bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is KCHJTXNHDQPXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N3O3PS/c1-11-7(12-2,17-18)13(3-4(14)15)5(16)6(8,9)10/h11-12H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-[[bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
2-[[bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 305.22 g/mol, XLogP of -0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 54501472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).