tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate

C24H39NO6 — CID 11590225

IUPACtert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate
SMILESCOCCCOc1cc(C[C@@H](C[C@@H](C=O)NC(=O)OC(C)(C)C)C(C)C)ccc1OC
InChIInChI=1S/C24H39NO6/c1-17(2)19(15-20(16-26)25-23(27)31-24(3,4)5)13-18-9-10-21(29-7)22(14-18)30-12-8-11-28-6/h9-10,14,16-17,19-20H,8,11-13,15H2,1-7H3,(H,25,27)/t19-,20-/m0/s1
InChIKeyKFDRZNSEFRKMIT-PMACEKPBSA-N
MW437.58 g/mol
LogP4.41
Rot. Bonds13

About tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate (PubChem CID 11590225) has the molecular formula C24H39NO6 and a molecular weight of 437.58 g/mol. Its IUPAC name is tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate
PubChem CID11590225
Molecular FormulaC24H39NO6
Molecular Weight437.58 g/mol
Exact Mass437.28
IUPAC Nametert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate
SMILESCOCCCOc1cc(C[C@@H](C[C@@H](C=O)NC(=O)OC(C)(C)C)C(C)C)ccc1OC
InChIInChI=1S/C24H39NO6/c1-17(2)19(15-20(16-26)25-23(27)31-24(3,4)5)13-18-9-10-21(29-7)22(14-18)30-12-8-11-28-6/h9-10,14,16-17,19-20H,8,11-13,15H2,1-7H3,(H,25,27)/t19-,20-/m0/s1
InChIKeyKFDRZNSEFRKMIT-PMACEKPBSA-N
XLogP4.41
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 87503467
tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 74070944
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate
CID 96866245
ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 67721975
tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate
CID 90873801
(5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid
CID 66821707
tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
CID 68775665
tert-butyl N-[(2R,4S,5S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 54299838
tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 23625961
tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 11649505
tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 67089692
(E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid
CID 163965466

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate (CID 11590225) is tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate is COCCCOc1cc(C[C@@H](C[C@@H](C=O)NC(=O)OC(C)(C)C)C(C)C)ccc1OC.
What is the InChIKey of tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate?
The InChIKey is KFDRZNSEFRKMIT-PMACEKPBSA-N. The full InChI is InChI=1S/C24H39NO6/c1-17(2)19(15-20(16-26)25-23(27)31-24(3,4)5)13-18-9-10-21(29-7)22(14-18)30-12-8-11-28-6/h9-10,14,16-17,19-20H,8,11-13,15H2,1-7H3,(H,25,27)/t19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate has a molecular weight of 437.58 g/mol, XLogP of 4.41, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 11590225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).