tert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate

C23H36N2O3S — CID 102485720

IUPACtert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate
SMILESCCCCC[C@H](Sc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CCC#N)OC
InChIInChI=1S/C23H36N2O3S/c1-6-7-9-16-20(29-18-13-10-8-11-14-18)21(19(27-5)15-12-17-24)25-22(26)28-23(2,3)4/h8,10-11,13-14,19-21H,6-7,9,12,15-16H2,1-5H3,(H,25,26)/t19-,20+,21+/m1/s1
InChIKeyNURUELKKUWIKQH-HKBOAZHASA-N
MW420.62 g/mol
LogP5.94
Rot. Bonds12

About tert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate

tert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate (PubChem CID 102485720) has the molecular formula C23H36N2O3S and a molecular weight of 420.62 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate
PubChem CID102485720
Molecular FormulaC23H36N2O3S
Molecular Weight420.62 g/mol
Exact Mass420.24
IUPAC Nametert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate
SMILESCCCCC[C@H](Sc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CCC#N)OC
InChIInChI=1S/C23H36N2O3S/c1-6-7-9-16-20(29-18-13-10-8-11-14-18)21(19(27-5)15-12-17-24)25-22(26)28-23(2,3)4/h8,10-11,13-14,19-21H,6-7,9,12,15-16H2,1-5H3,(H,25,26)/t19-,20+,21+/m1/s1
InChIKeyNURUELKKUWIKQH-HKBOAZHASA-N
XLogP5.94
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate
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tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate (CID 102485720) is tert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate is CCCCC[C@H](Sc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CCC#N)OC.
What is the InChIKey of tert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate?
The InChIKey is NURUELKKUWIKQH-HKBOAZHASA-N. The full InChI is InChI=1S/C23H36N2O3S/c1-6-7-9-16-20(29-18-13-10-8-11-14-18)21(19(27-5)15-12-17-24)25-22(26)28-23(2,3)4/h8,10-11,13-14,19-21H,6-7,9,12,15-16H2,1-5H3,(H,25,26)/t19-,20+,21+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate?
tert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate has a molecular weight of 420.62 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate is sourced from PubChem (CID 102485720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).