benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate

C26H30NO5PS2 — CID 53318677

IUPACbenzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate
SMILESCSc1ccc(OP(=O)(Oc2ccc(SC)cc2)[C@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C26H30NO5PS2/c1-19(2)25(27-26(28)30-18-20-8-6-5-7-9-20)33(29,31-21-10-14-23(34-3)15-11-21)32-22-12-16-24(35-4)17-13-22/h5-17,19,25H,18H2,1-4H3,(H,27,28)/t25-/m0/s1
InChIKeyINSHPFGAKWKAOG-VWLOTQADSA-N
MW531.64 g/mol
LogP7.69
Rot. Bonds11

About benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate

benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate (PubChem CID 53318677) has the molecular formula C26H30NO5PS2 and a molecular weight of 531.64 g/mol. Its IUPAC name is benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate
PubChem CID53318677
Molecular FormulaC26H30NO5PS2
Molecular Weight531.64 g/mol
Exact Mass531.13
IUPAC Namebenzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate
SMILESCSc1ccc(OP(=O)(Oc2ccc(SC)cc2)[C@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C26H30NO5PS2/c1-19(2)25(27-26(28)30-18-20-8-6-5-7-9-20)33(29,31-21-10-14-23(34-3)15-11-21)32-22-12-16-24(35-4)17-13-22/h5-17,19,25H,18H2,1-4H3,(H,27,28)/t25-/m0/s1
InChIKeyINSHPFGAKWKAOG-VWLOTQADSA-N
XLogP7.69
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 57.69
H-Bond Donors ≤ 51
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-methylsulfanylphenoxy)phosphorylpropyl]carbamate
CID 53320000
benzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate
CID 53317817
benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate
CID 53318676
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate
CID 53323959
[2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 118017305
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
(2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 57125389
benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate
CID 53318202
benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
CID 155541554
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate
CID 11135290

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate (CID 53318677) is benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate is CSc1ccc(OP(=O)(Oc2ccc(SC)cc2)[C@H](NC(=O)OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate?
The InChIKey is INSHPFGAKWKAOG-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30NO5PS2/c1-19(2)25(27-26(28)30-18-20-8-6-5-7-9-20)33(29,31-21-10-14-23(34-3)15-11-21)32-22-12-16-24(35-4)17-13-22/h5-17,19,25H,18H2,1-4H3,(H,27,28)/t25-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate?
benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate has a molecular weight of 531.64 g/mol, XLogP of 7.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate is sourced from PubChem (CID 53318677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).