benzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate

C25H33NO6 — CID 102510524

IUPACbenzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate
SMILESCOC(O[C@H](NC(=O)OCc1ccccc1)[C@H](CCCO)OCc1ccccc1)=C(C)C
InChIInChI=1S/C25H33NO6/c1-19(2)24(29-3)32-23(26-25(28)31-18-21-13-8-5-9-14-21)22(15-10-16-27)30-17-20-11-6-4-7-12-20/h4-9,11-14,22-23,27H,10,15-18H2,1-3H3,(H,26,28)/t22-,23-/m0/s1
InChIKeyURUGZXQUAQQQEP-GOTSBHOMSA-N
MW443.54 g/mol
LogP4.51
Rot. Bonds13

About benzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate

benzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate (PubChem CID 102510524) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is benzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate
PubChem CID102510524
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Namebenzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate
SMILESCOC(O[C@H](NC(=O)OCc1ccccc1)[C@H](CCCO)OCc1ccccc1)=C(C)C
InChIInChI=1S/C25H33NO6/c1-19(2)24(29-3)32-23(26-25(28)31-18-21-13-8-5-9-14-21)22(15-10-16-27)30-17-20-11-6-4-7-12-20/h4-9,11-14,22-23,27H,10,15-18H2,1-3H3,(H,26,28)/t22-,23-/m0/s1
InChIKeyURUGZXQUAQQQEP-GOTSBHOMSA-N
XLogP4.51
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate
CID 101132172
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CID 11234457
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate
CID 70402613
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
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CID 129271312
benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate
CID 102391896
benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate
CID 59066093
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
benzyl N-[(2S)-1-(4-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 10687296
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate?
The IUPAC name of benzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate (CID 102510524) is benzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate is COC(O[C@H](NC(=O)OCc1ccccc1)[C@H](CCCO)OCc1ccccc1)=C(C)C.
What is the InChIKey of benzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate?
The InChIKey is URUGZXQUAQQQEP-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H33NO6/c1-19(2)24(29-3)32-23(26-25(28)31-18-21-13-8-5-9-14-21)22(15-10-16-27)30-17-20-11-6-4-7-12-20/h4-9,11-14,22-23,27H,10,15-18H2,1-3H3,(H,26,28)/t22-,23-/m0/s1.
What are the key properties of benzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate?
benzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate has a molecular weight of 443.54 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate is sourced from PubChem (CID 102510524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).