benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate

C25H24F3N2O6P — CID 11135290

IUPACbenzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C(F)(F)F)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C25H24F3N2O6P/c1-18(29-24(32)34-17-19-11-5-2-6-12-19)22(31)30-23(25(26,27)28)37(33,35-20-13-7-3-8-14-20)36-21-15-9-4-10-16-21/h2-16,18,23H,17H2,1H3,(H,29,32)(H,30,31)/t18-,23?/m0/s1
InChIKeyWUKNLEHEXWBRMK-XNUZUHMRSA-N
MW536.44 g/mol
LogP5.66
Rot. Bonds10

About benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 11135290) has the molecular formula C25H24F3N2O6P and a molecular weight of 536.44 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID11135290
Molecular FormulaC25H24F3N2O6P
Molecular Weight536.44 g/mol
Exact Mass536.13
IUPAC Namebenzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C(F)(F)F)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C25H24F3N2O6P/c1-18(29-24(32)34-17-19-11-5-2-6-12-19)22(31)30-23(25(26,27)28)37(33,35-20-13-7-3-8-14-20)36-21-15-9-4-10-16-21/h2-16,18,23H,17H2,1H3,(H,29,32)(H,30,31)/t18-,23?/m0/s1
InChIKeyWUKNLEHEXWBRMK-XNUZUHMRSA-N
XLogP5.66
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate 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

benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 54326340
benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate
CID 53323959
methoxy-[2,2,2-trifluoro-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 11824259
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10723348
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
(2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid
CID 5492457
benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 12968114

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate (CID 11135290) is benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C(F)(F)F)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is WUKNLEHEXWBRMK-XNUZUHMRSA-N. The full InChI is InChI=1S/C25H24F3N2O6P/c1-18(29-24(32)34-17-19-11-5-2-6-12-19)22(31)30-23(25(26,27)28)37(33,35-20-13-7-3-8-14-20)36-21-15-9-4-10-16-21/h2-16,18,23H,17H2,1H3,(H,29,32)(H,30,31)/t18-,23?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 536.44 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11135290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).