benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate

C28H34NO5P — CID 53318676

IUPACbenzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate
SMILESCc1ccc(C)c(OP(=O)(Oc2cc(C)ccc2C)[C@H](NC(=O)OCc2ccccc2)C(C)C)c1
InChIInChI=1S/C28H34NO5P/c1-19(2)27(29-28(30)32-18-24-10-8-7-9-11-24)35(31,33-25-16-20(3)12-14-22(25)5)34-26-17-21(4)13-15-23(26)6/h7-17,19,27H,18H2,1-6H3,(H,29,30)/t27-/m0/s1
InChIKeyAXZZKORXPNAMJG-MHZLTWQESA-N
MW495.56 g/mol
LogP7.48
Rot. Bonds9

About benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate

benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate (PubChem CID 53318676) has the molecular formula C28H34NO5P and a molecular weight of 495.56 g/mol. Its IUPAC name is benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate
PubChem CID53318676
Molecular FormulaC28H34NO5P
Molecular Weight495.56 g/mol
Exact Mass495.22
IUPAC Namebenzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate
SMILESCc1ccc(C)c(OP(=O)(Oc2cc(C)ccc2C)[C@H](NC(=O)OCc2ccccc2)C(C)C)c1
InChIInChI=1S/C28H34NO5P/c1-19(2)27(29-28(30)32-18-24-10-8-7-9-11-24)35(31,33-25-16-20(3)12-14-22(25)5)34-26-17-21(4)13-15-23(26)6/h7-17,19,27H,18H2,1-6H3,(H,29,30)/t27-/m0/s1
InChIKeyAXZZKORXPNAMJG-MHZLTWQESA-N
XLogP7.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 57.48
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-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate
CID 53318677
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 23822673
benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate
CID 172774229
(1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid
CID 46886382
benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 54326340
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476
benzyl N-[(2S)-1-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 101373667
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate (CID 53318676) is benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate is Cc1ccc(C)c(OP(=O)(Oc2cc(C)ccc2C)[C@H](NC(=O)OCc2ccccc2)C(C)C)c1.
What is the InChIKey of benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate?
The InChIKey is AXZZKORXPNAMJG-MHZLTWQESA-N. The full InChI is InChI=1S/C28H34NO5P/c1-19(2)27(29-28(30)32-18-24-10-8-7-9-11-24)35(31,33-25-16-20(3)12-14-22(25)5)34-26-17-21(4)13-15-23(26)6/h7-17,19,27H,18H2,1-6H3,(H,29,30)/t27-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate?
benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate has a molecular weight of 495.56 g/mol, XLogP of 7.48, 9 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(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate is sourced from PubChem (CID 53318676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).