methyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate

C14H25NO4 — CID 134954813

IUPACmethyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C=C(C)C
InChIInChI=1S/C14H25NO4/c1-9(2)8-10(3)11(12(16)18-7)15-13(17)19-14(4,5)6/h8,10-11H,1-7H3,(H,15,17)/t10-,11+/m1/s1
InChIKeyYRKVJNLDPBZMOU-MNOVXSKESA-N
MW271.36 g/mol
LogP2.65
Rot. Bonds4

About methyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate

methyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate (PubChem CID 134954813) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
PubChem CID134954813
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C=C(C)C
InChIInChI=1S/C14H25NO4/c1-9(2)8-10(3)11(12(16)18-7)15-13(17)19-14(4,5)6/h8,10-11H,1-7H3,(H,15,17)/t10-,11+/m1/s1
InChIKeyYRKVJNLDPBZMOU-MNOVXSKESA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The IUPAC name of methyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate (CID 134954813) is methyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate.
What is the SMILES notation for methyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The canonical SMILES for methyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C=C(C)C.
What is the InChIKey of methyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The InChIKey is YRKVJNLDPBZMOU-MNOVXSKESA-N. The full InChI is InChI=1S/C14H25NO4/c1-9(2)8-10(3)11(12(16)18-7)15-13(17)19-14(4,5)6/h8,10-11H,1-7H3,(H,15,17)/t10-,11+/m1/s1.
What are the key properties of methyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
methyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate has a molecular weight of 271.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate is sourced from PubChem (CID 134954813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).