methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate

C15H27NO5 — CID 24813413

IUPACmethyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate
SMILESCOC(=O)[C@@H](CC[C@@H](O)C=C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-10(2)9-11(17)7-8-12(13(18)20-6)16-14(19)21-15(3,4)5/h9,11-12,17H,7-8H2,1-6H3,(H,16,19)/t11-,12-/m1/s1
InChIKeyFXQMYYOUZZTLNX-VXGBXAGGSA-N
MW301.38 g/mol
LogP2.16
Rot. Bonds6

About methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate

methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate (PubChem CID 24813413) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate.

Molecular Properties

Compound Namemethyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate
PubChem CID24813413
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Namemethyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate
SMILESCOC(=O)[C@@H](CC[C@@H](O)C=C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-10(2)9-11(17)7-8-12(13(18)20-6)16-14(19)21-15(3,4)5/h9,11-12,17H,7-8H2,1-6H3,(H,16,19)/t11-,12-/m1/s1
InChIKeyFXQMYYOUZZTLNX-VXGBXAGGSA-N
XLogP2.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 101344037
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl 5-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 85196754
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
tert-butyl N-[(4R)-4-hydroxy-6-methylhept-5-enyl]carbamate
CID 46201510
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 178106028
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-8-enoate
CID 21353677

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate?
The IUPAC name of methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate (CID 24813413) is methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate.
What is the SMILES notation for methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate?
The canonical SMILES for methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate is COC(=O)[C@@H](CC[C@@H](O)C=C(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate?
The InChIKey is FXQMYYOUZZTLNX-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H27NO5/c1-10(2)9-11(17)7-8-12(13(18)20-6)16-14(19)21-15(3,4)5/h9,11-12,17H,7-8H2,1-6H3,(H,16,19)/t11-,12-/m1/s1.
What are the key properties of methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate?
methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate has a molecular weight of 301.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate is sourced from PubChem (CID 24813413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).