[(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate

C19H31N3O6 — CID 174077007

IUPAC[(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCNC(=O)ON=C(N)/C=C\C(C)C(C(C)=O)[C@H]1CC[C@@H](COC(=O)C(C)C)O1
InChIInChI=1S/C19H31N3O6/c1-11(2)18(24)26-10-14-7-8-15(27-14)17(13(4)23)12(3)6-9-16(20)22-28-19(25)21-5/h6,9,11-12,14-15,17H,7-8,10H2,1-5H3,(H2,20,22)(H,21,25)/b9-6-/t12?,14-,15+,17?/m0/s1
InChIKeyOKOGYYDBHSAYKZ-LOGNCTTDSA-N
MW397.47 g/mol
LogP1.76
Rot. Bonds9

About [(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate

[(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 174077007) has the molecular formula C19H31N3O6 and a molecular weight of 397.47 g/mol. Its IUPAC name is [(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID174077007
Molecular FormulaC19H31N3O6
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Name[(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCNC(=O)ON=C(N)/C=C\C(C)C(C(C)=O)[C@H]1CC[C@@H](COC(=O)C(C)C)O1
InChIInChI=1S/C19H31N3O6/c1-11(2)18(24)26-10-14-7-8-15(27-14)17(13(4)23)12(3)6-9-16(20)22-28-19(25)21-5/h6,9,11-12,14-15,17H,7-8,10H2,1-5H3,(H2,20,22)(H,21,25)/b9-6-/t12?,14-,15+,17?/m0/s1
InChIKeyOKOGYYDBHSAYKZ-LOGNCTTDSA-N
XLogP1.76
TPSA129.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)
CID 144766711
ethane;(5-propan-2-yloxolan-2-yl)methyl acetate
CID 142391715
[(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate
CID 174076598
ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate
CID 164540235
methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate
CID 101161874
2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate
CID 161434181
ethyl N-(methylcarbamoyloxy)ethanimidothioate
CID 29861
3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid
CID 175935617
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982
cyclopentylmethyl 2-methylpropanoate
CID 21063892
2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate
CID 5360854
[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4-fluoro-4-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 144869907

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate (CID 174077007) is [(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate is CNC(=O)ON=C(N)/C=C\C(C)C(C(C)=O)[C@H]1CC[C@@H](COC(=O)C(C)C)O1.
What is the InChIKey of [(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is OKOGYYDBHSAYKZ-LOGNCTTDSA-N. The full InChI is InChI=1S/C19H31N3O6/c1-11(2)18(24)26-10-14-7-8-15(27-14)17(13(4)23)12(3)6-9-16(20)22-28-19(25)21-5/h6,9,11-12,14-15,17H,7-8,10H2,1-5H3,(H2,20,22)(H,21,25)/b9-6-/t12?,14-,15+,17?/m0/s1.
What are the key properties of [(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate?
[(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 397.47 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 174077007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).