benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate

C31H40NO5P — CID 53318202

IUPACbenzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate
SMILESCCCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(C(C)C)cc1)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C31H40NO5P/c1-6-7-13-30(32-31(33)35-22-25-11-9-8-10-12-25)38(34,36-28-18-14-26(15-19-28)23(2)3)37-29-20-16-27(17-21-29)24(4)5/h8-12,14-21,23-24,30H,6-7,13,22H2,1-5H3,(H,32,33)/t30-/m0/s1
InChIKeyVPCBWQPHROCLDS-PMERELPUSA-N
MW537.64 g/mol
LogP9.03
Rot. Bonds13

About benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate

benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate (PubChem CID 53318202) has the molecular formula C31H40NO5P and a molecular weight of 537.64 g/mol. Its IUPAC name is benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate
PubChem CID53318202
Molecular FormulaC31H40NO5P
Molecular Weight537.64 g/mol
Exact Mass537.26
IUPAC Namebenzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate
SMILESCCCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(C(C)C)cc1)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C31H40NO5P/c1-6-7-13-30(32-31(33)35-22-25-11-9-8-10-12-25)38(34,36-28-18-14-26(15-19-28)23(2)3)37-29-20-16-27(17-21-29)24(4)5/h8-12,14-21,23-24,30H,6-7,13,22H2,1-5H3,(H,32,33)/t30-/m0/s1
InChIKeyVPCBWQPHROCLDS-PMERELPUSA-N
XLogP9.03
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 59.03
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-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate
CID 53320000
(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
CID 90326409
butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 174817129
benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
CID 155541554
benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate
CID 53323959
benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 91609031
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
benzyl N-[2-(4-hydroxyphenyl)-1-[methoxy(phenoxy)phosphoryl]ethyl]carbamate
CID 155539004
benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate
CID 53318677
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
CID 15855202

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate (CID 53318202) is benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate is CCCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(C(C)C)cc1)Oc1ccc(C(C)C)cc1.
What is the InChIKey of benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate?
The InChIKey is VPCBWQPHROCLDS-PMERELPUSA-N. The full InChI is InChI=1S/C31H40NO5P/c1-6-7-13-30(32-31(33)35-22-25-11-9-8-10-12-25)38(34,36-28-18-14-26(15-19-28)23(2)3)37-29-20-16-27(17-21-29)24(4)5/h8-12,14-21,23-24,30H,6-7,13,22H2,1-5H3,(H,32,33)/t30-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate?
benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate has a molecular weight of 537.64 g/mol, XLogP of 9.03, 13 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-propan-2-ylphenoxy)phosphorylpentyl]carbamate is sourced from PubChem (CID 53318202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).