propan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C23H27F3NO7P — CID 15296071

IUPACpropan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILES[2H][C@@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C23H27F3NO7P/c1-17(2)34-21(28)20(27-22(29)23(24,25)26)13-14-31-35(30,32-15-18-9-5-3-6-10-18)33-16-19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,27,29)/t20-/m0/s1/i13D/t13-,20-
InChIKeyLLRKZEUPQBPMDU-BECWQAPUSA-N
MW518.44 g/mol
LogP4.93
Rot. Bonds13

About propan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate

propan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 15296071) has the molecular formula C23H27F3NO7P and a molecular weight of 518.44 g/mol. Its IUPAC name is propan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID15296071
Molecular FormulaC23H27F3NO7P
Molecular Weight518.44 g/mol
Exact Mass518.15
IUPAC Namepropan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILES[2H][C@@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C23H27F3NO7P/c1-17(2)34-21(28)20(27-22(29)23(24,25)26)13-14-31-35(30,32-15-18-9-5-3-6-10-18)33-16-19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,27,29)/t20-/m0/s1/i13D/t13-,20-
InChIKeyLLRKZEUPQBPMDU-BECWQAPUSA-N
XLogP4.93
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-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

dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate
CID 147027124
propan-2-yl (2S)-4-bis(phenylmethoxy)phosphanyloxy-2-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 10791569
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
benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 18639965
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
dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
CID 14251837
4-bis(phenylmethoxy)phosphoryloxybutyl acetate
CID 67987945
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 86612160
propan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 101010704
1-bis(phenylmethoxy)phosphoryloxypropan-2-yl acetate
CID 91289517

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of propan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 15296071) is propan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for propan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for propan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate is [2H][C@@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is LLRKZEUPQBPMDU-BECWQAPUSA-N. The full InChI is InChI=1S/C23H27F3NO7P/c1-17(2)34-21(28)20(27-22(29)23(24,25)26)13-14-31-35(30,32-15-18-9-5-3-6-10-18)33-16-19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,27,29)/t20-/m0/s1/i13D/t13-,20-.
What are the key properties of propan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
propan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 518.44 g/mol, XLogP of 4.93, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 15296071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).