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

C12H21NO4 — CID 10444455

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H21NO4/c1-6-7-8-9(10(14)16-5)13-11(15)17-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m0/s1
InChIKeyMXDNEPDJMODRAI-VIFPVBQESA-N
MW243.30 g/mol
LogP2.02
Rot. Bonds5

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

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (PubChem CID 10444455) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
PubChem CID10444455
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H21NO4/c1-6-7-8-9(10(14)16-5)13-11(15)17-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m0/s1
InChIKeyMXDNEPDJMODRAI-VIFPVBQESA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.02
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

(2S)-2-(((tert-butoxy)carbonyl)amino)pent-4-enoic acid
CID 2734487
2-{[(Tert-butoxy)carbonyl]amino}pent-4-enoic acid
CID 5166119
(2S)-2-(((tert-butoxy)carbonyl)amino)hex-5-enoic acid
CID 20765220
(2R)-2-(((tert-butoxy)carbonyl)amino)pent-4-enoic acid
CID 638723
(2S)-2-(((tert-butoxy)carbonyl)amino)-4-methylpent-4-enoic acid
CID 2755921
(2R)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-5-hexenoic acid
CID 11075189
Methyl 2-(((tert-butoxy)carbonyl)amino)but-3-enoate
CID 53414778
(S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 9837499
Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10857232
tert-Butyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10923644
Methyl 2-acetamidohex-5-enoate
CID 15391267
(2S)-2-(((tert-butoxy)carbonyl)amino)-4,4-dimethylhex-5-enoic acid
CID 150594411

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (CID 10444455) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The InChIKey is MXDNEPDJMODRAI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-7-8-9(10(14)16-5)13-11(15)17-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate has a molecular weight of 243.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is sourced from PubChem (CID 10444455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).