2-[[ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid

C12H22F3N2O6PS — CID 88742601

IUPAC2-[[ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCCSC(NC(C)C)(N(C(=O)C(F)(F)F)C(CC)C(=O)O)P(=O)(O)O
InChIInChI=1S/C12H22F3N2O6PS/c1-5-8(9(18)19)17(10(20)11(13,14)15)12(25-6-2,16-7(3)4)24(21,22)23/h7-8,16H,5-6H2,1-4H3,(H,18,19)(H2,21,22,23)
InChIKeyGGVRWJIBIWPFLC-UHFFFAOYSA-N
MW410.35 g/mol
LogP1.78
Rot. Bonds9

About 2-[[ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid

2-[[ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 88742601) has the molecular formula C12H22F3N2O6PS and a molecular weight of 410.35 g/mol. Its IUPAC name is 2-[[ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[[ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID88742601
Molecular FormulaC12H22F3N2O6PS
Molecular Weight410.35 g/mol
Exact Mass410.09
IUPAC Name2-[[ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCCSC(NC(C)C)(N(C(=O)C(F)(F)F)C(CC)C(=O)O)P(=O)(O)O
InChIInChI=1S/C12H22F3N2O6PS/c1-5-8(9(18)19)17(10(20)11(13,14)15)12(25-6-2,16-7(3)4)24(21,22)23/h7-8,16H,5-6H2,1-4H3,(H,18,19)(H2,21,22,23)
InChIKeyGGVRWJIBIWPFLC-UHFFFAOYSA-N
XLogP1.78
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 51.78
H-Bond Donors ≤ 54
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-[[ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 2-[[ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 88742601) is 2-[[ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 2-[[ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 2-[[ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid is CCSC(NC(C)C)(N(C(=O)C(F)(F)F)C(CC)C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-[[ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is GGVRWJIBIWPFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N2O6PS/c1-5-8(9(18)19)17(10(20)11(13,14)15)12(25-6-2,16-7(3)4)24(21,22)23/h7-8,16H,5-6H2,1-4H3,(H,18,19)(H2,21,22,23).
What are the key properties of 2-[[ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid?
2-[[ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 410.35 g/mol, XLogP of 1.78, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylsulfanyl-phosphono-(propan-2-ylamino)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 88742601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).