methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

C13H23NO4 — CID 166440820

IUPACmethyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H23NO4/c1-7-9(2)8-10(11(15)17-6)14-12(16)18-13(3,4)5/h7,9-10H,1,8H2,2-6H3,(H,14,16)/t9-,10-/m0/s1
InChIKeyJBWJOQHKDCGPMY-UWVGGRQHSA-N
MW257.33 g/mol
LogP2.26
Rot. Bonds5

About methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (PubChem CID 166440820) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
PubChem CID166440820
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H23NO4/c1-7-9(2)8-10(11(15)17-6)14-12(16)18-13(3,4)5/h7,9-10H,1,8H2,2-6H3,(H,14,16)/t9-,10-/m0/s1
InChIKeyJBWJOQHKDCGPMY-UWVGGRQHSA-N
XLogP2.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
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 methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The IUPAC name of methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (CID 166440820) is methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.
What is the SMILES notation for methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The canonical SMILES for methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is C=C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The InChIKey is JBWJOQHKDCGPMY-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H23NO4/c1-7-9(2)8-10(11(15)17-6)14-12(16)18-13(3,4)5/h7,9-10H,1,8H2,2-6H3,(H,14,16)/t9-,10-/m0/s1.
What are the key properties of methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is sourced from PubChem (CID 166440820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).