methyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate

C19H29NO8 — CID 23655863

IUPACmethyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate
SMILESCOCO[C@@H]([C@H](CO)NC(=O)OCc1ccccc1)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C19H29NO8/c1-25-13-28-18(16(22)9-6-10-17(23)26-2)15(11-21)20-19(24)27-12-14-7-4-3-5-8-14/h3-5,7-8,15-16,18,21-22H,6,9-13H2,1-2H3,(H,20,24)/t15-,16-,18-/m0/s1
InChIKeyPRLOIHAYEFBVAD-BQFCYCMXSA-N
MW399.44 g/mol
LogP0.97
Rot. Bonds13

About methyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate

methyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate (PubChem CID 23655863) has the molecular formula C19H29NO8 and a molecular weight of 399.44 g/mol. Its IUPAC name is methyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate.

Molecular Properties

Compound Namemethyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate
PubChem CID23655863
Molecular FormulaC19H29NO8
Molecular Weight399.44 g/mol
Exact Mass399.19
IUPAC Namemethyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate
SMILESCOCO[C@@H]([C@H](CO)NC(=O)OCc1ccccc1)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C19H29NO8/c1-25-13-28-18(16(22)9-6-10-17(23)26-2)15(11-21)20-19(24)27-12-14-7-4-3-5-8-14/h3-5,7-8,15-16,18,21-22H,6,9-13H2,1-2H3,(H,20,24)/t15-,16-,18-/m0/s1
InChIKeyPRLOIHAYEFBVAD-BQFCYCMXSA-N
XLogP0.97
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate
CID 170020317
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
benzyl N-[(3S)-1-hydroxy-3-methoxybutan-2-yl]carbamate
CID 144673303
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl N-[3-(methoxymethoxy)butyl]carbamate
CID 173199640
methyl 5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 138593284
benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate
CID 70402613
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate?
The IUPAC name of methyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate (CID 23655863) is methyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate.
What is the SMILES notation for methyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate?
The canonical SMILES for methyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate is COCO[C@@H]([C@H](CO)NC(=O)OCc1ccccc1)[C@@H](O)CCCC(=O)OC.
What is the InChIKey of methyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate?
The InChIKey is PRLOIHAYEFBVAD-BQFCYCMXSA-N. The full InChI is InChI=1S/C19H29NO8/c1-25-13-28-18(16(22)9-6-10-17(23)26-2)15(11-21)20-19(24)27-12-14-7-4-3-5-8-14/h3-5,7-8,15-16,18,21-22H,6,9-13H2,1-2H3,(H,20,24)/t15-,16-,18-/m0/s1.
What are the key properties of methyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate?
methyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate has a molecular weight of 399.44 g/mol, XLogP of 0.97, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate is sourced from PubChem (CID 23655863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).