benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate

C30H38NO5P — CID 53323959

IUPACbenzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate
SMILESC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H38NO5P/c1-22(31-28(32)34-21-23-11-9-8-10-12-23)37(33,35-26-17-13-24(14-18-26)29(2,3)4)36-27-19-15-25(16-20-27)30(5,6)7/h8-20,22H,21H2,1-7H3,(H,31,32)/t22-/m0/s1
InChIKeyBCVQSNPEJKFHSP-QFIPXVFZSA-N
MW523.61 g/mol
LogP8.20
Rot. Bonds8

About benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate

benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate (PubChem CID 53323959) has the molecular formula C30H38NO5P and a molecular weight of 523.61 g/mol. Its IUPAC name is benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate
PubChem CID53323959
Molecular FormulaC30H38NO5P
Molecular Weight523.61 g/mol
Exact Mass523.25
IUPAC Namebenzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate
SMILESC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H38NO5P/c1-22(31-28(32)34-21-23-11-9-8-10-12-23)37(33,35-26-17-13-24(14-18-26)29(2,3)4)36-27-19-15-25(16-20-27)30(5,6)7/h8-20,22H,21H2,1-7H3,(H,31,32)/t22-/m0/s1
InChIKeyBCVQSNPEJKFHSP-QFIPXVFZSA-N
XLogP8.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate
CID 11135290
benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate
CID 53318677
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004
benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate
CID 53320000
benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate
CID 53318202
benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
CID 15855202
benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 54326340
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663
benzyl N-[2-(4-hydroxyphenyl)-1-[methoxy(phenoxy)phosphoryl]ethyl]carbamate
CID 155539004

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate (CID 53323959) is benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate is C[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate?
The InChIKey is BCVQSNPEJKFHSP-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H38NO5P/c1-22(31-28(32)34-21-23-11-9-8-10-12-23)37(33,35-26-17-13-24(14-18-26)29(2,3)4)36-27-19-15-25(16-20-27)30(5,6)7/h8-20,22H,21H2,1-7H3,(H,31,32)/t22-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate?
benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate has a molecular weight of 523.61 g/mol, XLogP of 8.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate is sourced from PubChem (CID 53323959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).