prop-2-enyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oct-6-enoate

C18H31NO5 — CID 23589230

IUPACprop-2-enyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oct-6-enoate
SMILESC=CCOC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO5/c1-8-10-11-13(3)15(20)14(16(21)23-12-9-2)19(7)17(22)24-18(4,5)6/h8-10,13-15,20H,2,11-12H2,1,3-7H3/b10-8+/t13-,14+,15-/m1/s1
InChIKeyBKHAQMPIGIZQQC-OXPBRNASSA-N
MW341.45 g/mol
LogP2.91
Rot. Bonds8

About prop-2-enyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oct-6-enoate

prop-2-enyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oct-6-enoate (PubChem CID 23589230) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is prop-2-enyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oct-6-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oct-6-enoate
PubChem CID23589230
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Nameprop-2-enyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oct-6-enoate
SMILESC=CCOC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO5/c1-8-10-11-13(3)15(20)14(16(21)23-12-9-2)19(7)17(22)24-18(4,5)6/h8-10,13-15,20H,2,11-12H2,1,3-7H3/b10-8+/t13-,14+,15-/m1/s1
InChIKeyBKHAQMPIGIZQQC-OXPBRNASSA-N
XLogP2.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oct-6-enoate?
The IUPAC name of prop-2-enyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oct-6-enoate (CID 23589230) is prop-2-enyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oct-6-enoate.
What is the SMILES notation for prop-2-enyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oct-6-enoate?
The canonical SMILES for prop-2-enyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oct-6-enoate is C=CCOC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of prop-2-enyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oct-6-enoate?
The InChIKey is BKHAQMPIGIZQQC-OXPBRNASSA-N. The full InChI is InChI=1S/C18H31NO5/c1-8-10-11-13(3)15(20)14(16(21)23-12-9-2)19(7)17(22)24-18(4,5)6/h8-10,13-15,20H,2,11-12H2,1,3-7H3/b10-8+/t13-,14+,15-/m1/s1.
What are the key properties of prop-2-enyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oct-6-enoate?
prop-2-enyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oct-6-enoate has a molecular weight of 341.45 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oct-6-enoate is sourced from PubChem (CID 23589230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).