propan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C23H27F3NO6P — CID 10791569

IUPACpropan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILES[2H][C@@](CCOP(OCc1ccccc1)OCc1ccccc1)(NC(=O)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C23H27F3NO6P/c1-17(2)33-21(28)20(27-22(29)23(24,25)26)13-14-30-34(31-15-18-9-5-3-6-10-18)32-16-19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,27,29)/t20-/m0/s1/i20D
InChIKeyNATBVEBDJBPYGO-HIDRZSPHSA-N
MW502.44 g/mol
LogP5.05
Rot. Bonds13

About propan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate

propan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 10791569) has the molecular formula C23H27F3NO6P and a molecular weight of 502.44 g/mol. Its IUPAC name is propan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID10791569
Molecular FormulaC23H27F3NO6P
Molecular Weight502.44 g/mol
Exact Mass502.16
IUPAC Namepropan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILES[2H][C@@](CCOP(OCc1ccccc1)OCc1ccccc1)(NC(=O)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C23H27F3NO6P/c1-17(2)33-21(28)20(27-22(29)23(24,25)26)13-14-30-34(31-15-18-9-5-3-6-10-18)32-16-19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,27,29)/t20-/m0/s1/i20D
InChIKeyNATBVEBDJBPYGO-HIDRZSPHSA-N
XLogP5.05
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate 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

propan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 15296071
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
2,2,2-trifluoro-N-(4-phenylbutan-2-yl)acetamide
CID 4564814
benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 18639965
benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 86612160
tribenzyl phosphite
CID 11810300
dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate
CID 147027124
N-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-2,2,2-trifluoroacetamide
CID 130847733
propyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11347207
5-oxo-5-propan-2-yloxy-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14440518
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of propan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 10791569) is propan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for propan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for propan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate is [2H][C@@](CCOP(OCc1ccccc1)OCc1ccccc1)(NC(=O)C(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is NATBVEBDJBPYGO-HIDRZSPHSA-N. The full InChI is InChI=1S/C23H27F3NO6P/c1-17(2)33-21(28)20(27-22(29)23(24,25)26)13-14-30-34(31-15-18-9-5-3-6-10-18)32-16-19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,27,29)/t20-/m0/s1/i20D.
What are the key properties of propan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
propan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 502.44 g/mol, XLogP of 5.05, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 10791569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).