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

C17H27F3N3O3PS — CID 54228333

IUPAC2-[[bis(cyclohexylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)C(F)(F)F)C(NC1CCCCC1)(NC1CCCCC1)P=S
InChIInChI=1S/C17H27F3N3O3PS/c18-16(19,20)15(26)23(11-14(24)25)17(27-28,21-12-7-3-1-4-8-12)22-13-9-5-2-6-10-13/h12-13,21-22H,1-11H2,(H,24,25)
InChIKeyUYOOJNHCGWWYHU-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.33
Rot. Bonds8

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

2-[[bis(cyclohexylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 54228333) has the molecular formula C17H27F3N3O3PS and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-[[bis(cyclohexylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[bis(cyclohexylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID54228333
Molecular FormulaC17H27F3N3O3PS
Molecular Weight441.46 g/mol
Exact Mass441.15
IUPAC Name2-[[bis(cyclohexylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)C(F)(F)F)C(NC1CCCCC1)(NC1CCCCC1)P=S
InChIInChI=1S/C17H27F3N3O3PS/c18-16(19,20)15(26)23(11-14(24)25)17(27-28,21-12-7-3-1-4-8-12)22-13-9-5-2-6-10-13/h12-13,21-22H,1-11H2,(H,24,25)
InChIKeyUYOOJNHCGWWYHU-UHFFFAOYSA-N
XLogP3.33
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.33
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'}

Analyze 2-[[bis(cyclohexylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(cycloheptylamino)-3-methylbutanoic acid
CID 82933537
2-[[2-(cycloheptylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79276691
2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 88671819
cyclooctylhydrazine;2,2,2-trifluoroacetic acid
CID 68818216
2-[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]acetic acid
CID 43442622
N-cyclohexyl-2,2,2-trifluoro-N-hydroxyacetamide
CID 10262560
2-[cyclopentyl(trifluoromethylsulfonyl)amino]acetic acid
CID 60828301
3-[carboxymethyl-[2-(cyclopentylamino)-2-oxoethyl]amino]propanoic acid
CID 82327406
2-(cycloheptylamino)-N,N,2-trimethylpropanamide
CID 115907173
2-[[2-(cyclohexylamino)-2-oxoethyl]-cyclopropylamino]acetic acid
CID 54945026
2-[cyclopentylcarbamoyl(cyclopropyl)amino]acetic acid
CID 61187386
1-cyclododecyl-3-(trifluoromethyl)urea
CID 108865906

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(cyclohexylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of 2-[[bis(cyclohexylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid (CID 54228333) is 2-[[bis(cyclohexylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for 2-[[bis(cyclohexylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for 2-[[bis(cyclohexylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid is O=C(O)CN(C(=O)C(F)(F)F)C(NC1CCCCC1)(NC1CCCCC1)P=S.
What is the InChIKey of 2-[[bis(cyclohexylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is UYOOJNHCGWWYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N3O3PS/c18-16(19,20)15(26)23(11-14(24)25)17(27-28,21-12-7-3-1-4-8-12)22-13-9-5-2-6-10-13/h12-13,21-22H,1-11H2,(H,24,25).
What are the key properties of 2-[[bis(cyclohexylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
2-[[bis(cyclohexylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 441.46 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(cyclohexylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 54228333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).