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

C11H19F3N3O3PS — CID 54090391

IUPAC2-[[bis(propan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESCC(C)NC(NC(C)C)(P=S)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C11H19F3N3O3PS/c1-6(2)15-11(21-22,16-7(3)4)17(5-8(18)19)9(20)10(12,13)14/h6-7,15-16H,5H2,1-4H3,(H,18,19)
InChIKeyYSGOKFASBOARKI-UHFFFAOYSA-N
MW361.33 g/mol
LogP1.48
Rot. Bonds8

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

2-[[bis(propan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 54090391) has the molecular formula C11H19F3N3O3PS and a molecular weight of 361.33 g/mol. Its IUPAC name is 2-[[bis(propan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[bis(propan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID54090391
Molecular FormulaC11H19F3N3O3PS
Molecular Weight361.33 g/mol
Exact Mass361.08
IUPAC Name2-[[bis(propan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESCC(C)NC(NC(C)C)(P=S)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C11H19F3N3O3PS/c1-6(2)15-11(21-22,16-7(3)4)17(5-8(18)19)9(20)10(12,13)14/h6-7,15-16H,5H2,1-4H3,(H,18,19)
InChIKeyYSGOKFASBOARKI-UHFFFAOYSA-N
XLogP1.48
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 51.48
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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Related Compounds

2-[Bis(butan-2-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 20211515
2-[Bis(propan-2-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 20211522
2-[Bis(propylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 20476567
2-[[Bis(dimethylamino)-thiophosphorosomethyl]-(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 53923718
2-[[Bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 88757173
[[Carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(ethylamino)methyl]-sulfanylidenephosphanium
CID 173410131
[Bis(butan-2-ylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium
CID 173410169
[[Carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium
CID 173410221
[[Carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propan-2-ylamino)methyl]-sulfanylidenephosphanium
CID 173410296
[Bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium
CID 173428463
[[Carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propylamino)methyl]-sulfanylidenephosphanium
CID 173428722
[[Carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(methylamino)methyl]-sulfanylidenephosphanium
CID 173428730

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(propan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of 2-[[bis(propan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid (CID 54090391) is 2-[[bis(propan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for 2-[[bis(propan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for 2-[[bis(propan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid is CC(C)NC(NC(C)C)(P=S)N(CC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 2-[[bis(propan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is YSGOKFASBOARKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N3O3PS/c1-6(2)15-11(21-22,16-7(3)4)17(5-8(18)19)9(20)10(12,13)14/h6-7,15-16H,5H2,1-4H3,(H,18,19).
What are the key properties of 2-[[bis(propan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
2-[[bis(propan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 361.33 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(propan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 54090391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).