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

C15H27NO4 — CID 10684550

IUPACmethyl (2S)-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=C(C)C(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C15H27NO4/c1-10(2)15(6,7)9-11(12(17)19-8)16-13(18)20-14(3,4)5/h11H,1,9H2,2-8H3,(H,16,18)/t11-/m0/s1
InChIKeyDRQYPBSKDNXCHQ-NSHDSACASA-N
MW285.38 g/mol
LogP3.05
Rot. Bonds5

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

methyl (2S)-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (PubChem CID 10684550) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is methyl (2S)-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
PubChem CID10684550
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Namemethyl (2S)-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=C(C)C(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C15H27NO4/c1-10(2)15(6,7)9-11(12(17)19-8)16-13(18)20-14(3,4)5/h11H,1,9H2,2-8H3,(H,16,18)/t11-/m0/s1
InChIKeyDRQYPBSKDNXCHQ-NSHDSACASA-N
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl (2S,4S)-4-allyl-2-tert-butoxycarbonylaminopentanedioate
CID 10925097
methyl (2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10492344
methyl (2S,4S)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10612170
methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 10708276
methyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10730824
methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 166440820
2-[1-(1-Fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 89528661
methyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 163275856
Methyl 2-acetamido-4,5-dimethylhex-5-enoate
CID 337177
methyl (2S)-2-[(tert-butoxycarbonyl)amino]hept-6-enoate
CID 100999449
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoate
CID 154543246
methyl (2R)-3-ethenylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 44205573

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The IUPAC name of methyl (2S)-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (CID 10684550) is methyl (2S)-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.
What is the SMILES notation for methyl (2S)-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The canonical SMILES for methyl (2S)-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is C=C(C)C(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The InChIKey is DRQYPBSKDNXCHQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H27NO4/c1-10(2)15(6,7)9-11(12(17)19-8)16-13(18)20-14(3,4)5/h11H,1,9H2,2-8H3,(H,16,18)/t11-/m0/s1.
What are the key properties of methyl (2S)-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
methyl (2S)-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate has a molecular weight of 285.38 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is sourced from PubChem (CID 10684550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).