tert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate

C27H31N2O7P — CID 24748793

IUPACtert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate
SMILESCOC(=O)NC(Cc1ccc(NC(=O)OC(C)(C)C)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C27H31N2O7P/c1-27(2,3)34-26(31)28-21-17-15-20(16-18-21)19-24(29-25(30)33-4)37(32,35-22-11-7-5-8-12-22)36-23-13-9-6-10-14-23/h5-18,24H,19H2,1-4H3,(H,28,31)(H,29,30)
InChIKeyGJSNJFDVPPMFAQ-UHFFFAOYSA-N
MW526.53 g/mol
LogP6.61
Rot. Bonds9

About tert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate

tert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate (PubChem CID 24748793) has the molecular formula C27H31N2O7P and a molecular weight of 526.53 g/mol. Its IUPAC name is tert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate
PubChem CID24748793
Molecular FormulaC27H31N2O7P
Molecular Weight526.53 g/mol
Exact Mass526.19
IUPAC Nametert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate
SMILESCOC(=O)NC(Cc1ccc(NC(=O)OC(C)(C)C)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C27H31N2O7P/c1-27(2,3)34-26(31)28-21-17-15-20(16-18-21)19-24(29-25(30)33-4)37(32,35-22-11-7-5-8-12-22)36-23-13-9-6-10-14-23/h5-18,24H,19H2,1-4H3,(H,28,31)(H,29,30)
InChIKeyGJSNJFDVPPMFAQ-UHFFFAOYSA-N
XLogP6.61
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.53
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate
CID 135541893
tert-butyl N-[(1S)-1-diethoxyphosphoryl-2-phenylethyl]carbamate
CID 10570312
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
CID 155541554
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
[2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]azanium
CID 142071263
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate (CID 24748793) is tert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate is COC(=O)NC(Cc1ccc(NC(=O)OC(C)(C)C)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of tert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate?
The InChIKey is GJSNJFDVPPMFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O7P/c1-27(2,3)34-26(31)28-21-17-15-20(16-18-21)19-24(29-25(30)33-4)37(32,35-22-11-7-5-8-12-22)36-23-13-9-6-10-14-23/h5-18,24H,19H2,1-4H3,(H,28,31)(H,29,30).
What are the key properties of tert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate?
tert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate has a molecular weight of 526.53 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate is sourced from PubChem (CID 24748793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).