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

C13H23F3N3O3PS — CID 54232153

IUPAC2-[[bis(butan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESCCC(C)NC(NC(C)CC)(P=S)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C13H23F3N3O3PS/c1-5-8(3)17-13(23-24,18-9(4)6-2)19(7-10(20)21)11(22)12(14,15)16/h8-9,17-18H,5-7H2,1-4H3,(H,20,21)
InChIKeyLDCNLGRPBVROEL-UHFFFAOYSA-N
MW389.38 g/mol
LogP2.26
Rot. Bonds10

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

2-[[bis(butan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 54232153) has the molecular formula C13H23F3N3O3PS and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-[[bis(butan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[bis(butan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID54232153
Molecular FormulaC13H23F3N3O3PS
Molecular Weight389.38 g/mol
Exact Mass389.11
IUPAC Name2-[[bis(butan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESCCC(C)NC(NC(C)CC)(P=S)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C13H23F3N3O3PS/c1-5-8(3)17-13(23-24,18-9(4)6-2)19(7-10(20)21)11(22)12(14,15)16/h8-9,17-18H,5-7H2,1-4H3,(H,20,21)
InChIKeyLDCNLGRPBVROEL-UHFFFAOYSA-N
XLogP2.26
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.26
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(butan-2-ylamino)-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

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(dimethylamino)-thiophosphorosomethyl]-(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 53923718
[[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(propan-2-ylamino)methyl]-sulfanylidenephosphanium
CID 173410296
[Bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium
CID 173428463
[[Carboxymethyl(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium
CID 173428498
[[Carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propylamino)methyl]-sulfanylidenephosphanium
CID 173428722
[[Carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(methylamino)methyl]-sulfanylidenephosphanium
CID 173428730
Carboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium
CID 20818125
2-[[Bis(butylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 53657750

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(butan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of 2-[[bis(butan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid (CID 54232153) is 2-[[bis(butan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for 2-[[bis(butan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for 2-[[bis(butan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid is CCC(C)NC(NC(C)CC)(P=S)N(CC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 2-[[bis(butan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is LDCNLGRPBVROEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N3O3PS/c1-5-8(3)17-13(23-24,18-9(4)6-2)19(7-10(20)21)11(22)12(14,15)16/h8-9,17-18H,5-7H2,1-4H3,(H,20,21).
What are the key properties of 2-[[bis(butan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
2-[[bis(butan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 389.38 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(butan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 54232153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).