tert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate

C24H42N3O5PS — CID 129270255

IUPACtert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate
SMILESCCOP(=O)(CN1CCN(CC[C@H](CSc2ccccc2)NC(=O)OC(C)(C)C)CC1)OCC
InChIInChI=1S/C24H42N3O5PS/c1-6-30-33(29,31-7-2)20-27-17-15-26(16-18-27)14-13-21(25-23(28)32-24(3,4)5)19-34-22-11-9-8-10-12-22/h8-12,21H,6-7,13-20H2,1-5H3,(H,25,28)/t21-/m1/s1
InChIKeyMOAXMPPDWYVNCX-OAQYLSRUSA-N
MW515.66 g/mol
LogP4.90
Rot. Bonds13

About tert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate

tert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate (PubChem CID 129270255) has the molecular formula C24H42N3O5PS and a molecular weight of 515.66 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate
PubChem CID129270255
Molecular FormulaC24H42N3O5PS
Molecular Weight515.66 g/mol
Exact Mass515.26
IUPAC Nametert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate
SMILESCCOP(=O)(CN1CCN(CC[C@H](CSc2ccccc2)NC(=O)OC(C)(C)C)CC1)OCC
InChIInChI=1S/C24H42N3O5PS/c1-6-30-33(29,31-7-2)20-27-17-15-26(16-18-27)14-13-21(25-23(28)32-24(3,4)5)19-34-22-11-9-8-10-12-22/h8-12,21H,6-7,13-20H2,1-5H3,(H,25,28)/t21-/m1/s1
InChIKeyMOAXMPPDWYVNCX-OAQYLSRUSA-N
XLogP4.90
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate (CID 129270255) is tert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate is CCOP(=O)(CN1CCN(CC[C@H](CSc2ccccc2)NC(=O)OC(C)(C)C)CC1)OCC.
What is the InChIKey of tert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate?
The InChIKey is MOAXMPPDWYVNCX-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H42N3O5PS/c1-6-30-33(29,31-7-2)20-27-17-15-26(16-18-27)14-13-21(25-23(28)32-24(3,4)5)19-34-22-11-9-8-10-12-22/h8-12,21H,6-7,13-20H2,1-5H3,(H,25,28)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate has a molecular weight of 515.66 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 129270255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).