methyl (4S)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C14H25NO4 — CID 167742263

IUPACmethyl (4S)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)OC
InChIInChI=1S/C14H25NO4/c1-9(2)11(8-10(3)12(16)18-7)15-13(17)19-14(4,5)6/h9,11H,3,8H2,1-2,4-7H3,(H,15,17)/t11-/m0/s1
InChIKeyXAAVTQIOKDWBOA-NSHDSACASA-N
MW271.36 g/mol
LogP2.65
Rot. Bonds5

About methyl (4S)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (4S)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 167742263) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl (4S)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (4S)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID167742263
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl (4S)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)OC
InChIInChI=1S/C14H25NO4/c1-9(2)11(8-10(3)12(16)18-7)15-13(17)19-14(4,5)6/h9,11H,3,8H2,1-2,4-7H3,(H,15,17)/t11-/m0/s1
InChIKeyXAAVTQIOKDWBOA-NSHDSACASA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (4S)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 167742263) is methyl (4S)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (4S)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (4S)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is C=C(C[C@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)OC.
What is the InChIKey of methyl (4S)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is XAAVTQIOKDWBOA-NSHDSACASA-N. The full InChI is InChI=1S/C14H25NO4/c1-9(2)11(8-10(3)12(16)18-7)15-13(17)19-14(4,5)6/h9,11H,3,8H2,1-2,4-7H3,(H,15,17)/t11-/m0/s1.
What are the key properties of methyl (4S)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (4S)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 271.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 167742263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).