tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate

C21H35N2O6P — CID 11004728

IUPACtert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate
SMILESCCOP(=O)(CNC(=O)OC(C)(C)C)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H35N2O6P/c1-8-27-30(26,15-22-18(24)28-20(2,3)4)17(14-16-12-10-9-11-13-16)23-19(25)29-21(5,6)7/h9-13,17H,8,14-15H2,1-7H3,(H,22,24)(H,23,25)
InChIKeyXEOCIVQPBHCXRC-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.88
Rot. Bonds8

About tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate

tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate (PubChem CID 11004728) has the molecular formula C21H35N2O6P and a molecular weight of 442.49 g/mol. Its IUPAC name is tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate
PubChem CID11004728
Molecular FormulaC21H35N2O6P
Molecular Weight442.49 g/mol
Exact Mass442.22
IUPAC Nametert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate
SMILESCCOP(=O)(CNC(=O)OC(C)(C)C)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H35N2O6P/c1-8-27-30(26,15-22-18(24)28-20(2,3)4)17(14-16-12-10-9-11-13-16)23-19(25)29-21(5,6)7/h9-13,17H,8,14-15H2,1-7H3,(H,22,24)(H,23,25)
InChIKeyXEOCIVQPBHCXRC-UHFFFAOYSA-N
XLogP4.88
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-diethoxyphosphoryl-2-phenylethyl]carbamate
CID 10570312
tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate
CID 101443831
tert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate
CID 67707242
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate
CID 10410087
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 15655170
(2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15384254
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate (CID 11004728) is tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate is CCOP(=O)(CNC(=O)OC(C)(C)C)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate?
The InChIKey is XEOCIVQPBHCXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N2O6P/c1-8-27-30(26,15-22-18(24)28-20(2,3)4)17(14-16-12-10-9-11-13-16)23-19(25)29-21(5,6)7/h9-13,17H,8,14-15H2,1-7H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate?
tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate has a molecular weight of 442.49 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate is sourced from PubChem (CID 11004728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).