tert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate

C23H41NO3S — CID 18664342

IUPACtert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H41NO3S/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-28-17-21(16-25)24-22(26)27-23(5,6)7/h10,12,14,21,25H,8-9,11,13,15-17H2,1-7H3,(H,24,26)/b19-12+,20-14+/t21-/m1/s1
InChIKeyIARPMAWCGQFSNH-AOMOKSILSA-N
MW411.65 g/mol
LogP6.02
Rot. Bonds12

About tert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate (PubChem CID 18664342) has the molecular formula C23H41NO3S and a molecular weight of 411.65 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate
PubChem CID18664342
Molecular FormulaC23H41NO3S
Molecular Weight411.65 g/mol
Exact Mass411.28
IUPAC Nametert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H41NO3S/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-28-17-21(16-25)24-22(26)27-23(5,6)7/h10,12,14,21,25H,8-9,11,13,15-17H2,1-7H3,(H,24,26)/b19-12+,20-14+/t21-/m1/s1
InChIKeyIARPMAWCGQFSNH-AOMOKSILSA-N
XLogP6.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.65
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane
CID 159151187
tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146359020
tert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 159289533
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane
CID 143996644
tert-butyl N-[(2S)-1-ethylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 23650782
(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368663
methyl (2R)-2-acetamido-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoate
CID 54096848
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
methyl (4E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylmethyl]butanoate
CID 58167535
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345
(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 87295335

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate (CID 18664342) is tert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate?
The InChIKey is IARPMAWCGQFSNH-AOMOKSILSA-N. The full InChI is InChI=1S/C23H41NO3S/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-28-17-21(16-25)24-22(26)27-23(5,6)7/h10,12,14,21,25H,8-9,11,13,15-17H2,1-7H3,(H,24,26)/b19-12+,20-14+/t21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate has a molecular weight of 411.65 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18664342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).