(E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid

C14H25NO5 — CID 22823701

IUPAC(E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO5/c1-6-7-8-9(2)11(16)10(12(17)18)15-13(19)20-14(3,4)5/h6-7,9-11,16H,8H2,1-5H3,(H,15,19)(H,17,18)/b7-6+/t9-,10+,11-/m1/s1
InChIKeyPRWCFHHPMDELJR-VONSALPUSA-N
MW287.36 g/mol
LogP1.93
Rot. Bonds6

About (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid

(E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid (PubChem CID 22823701) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid.

Molecular Properties

Compound Name(E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid
PubChem CID22823701
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name(E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO5/c1-6-7-8-9(2)11(16)10(12(17)18)15-13(19)20-14(3,4)5/h6-7,9-11,16H,8H2,1-5H3,(H,15,19)(H,17,18)/b7-6+/t9-,10+,11-/m1/s1
InChIKeyPRWCFHHPMDELJR-VONSALPUSA-N
XLogP1.93
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid?
The IUPAC name of (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid (CID 22823701) is (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid.
What is the SMILES notation for (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid?
The canonical SMILES for (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid is C/C=C/C[C@@H](C)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid?
The InChIKey is PRWCFHHPMDELJR-VONSALPUSA-N. The full InChI is InChI=1S/C14H25NO5/c1-6-7-8-9(2)11(16)10(12(17)18)15-13(19)20-14(3,4)5/h6-7,9-11,16H,8H2,1-5H3,(H,15,19)(H,17,18)/b7-6+/t9-,10+,11-/m1/s1.
What are the key properties of (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid?
(E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid is sourced from PubChem (CID 22823701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).