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

C14H25NO4 — CID 10516275

IUPACmethyl (2S,3S)-2-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)[C@H](CC)C(=O)OC
InChIInChI=1S/C14H25NO4/c1-7-9-11(10(8-2)12(16)18-6)15-13(17)19-14(3,4)5/h7,10-11H,1,8-9H2,2-6H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyANQFYTUDSHYEPS-QWRGUYRKSA-N
MW271.36 g/mol
LogP2.65
Rot. Bonds6

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

methyl (2S,3S)-2-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (PubChem CID 10516275) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl (2S,3S)-2-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
PubChem CID10516275
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl (2S,3S)-2-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)[C@H](CC)C(=O)OC
InChIInChI=1S/C14H25NO4/c1-7-9-11(10(8-2)12(16)18-6)15-13(17)19-14(3,4)5/h7,10-11H,1,8-9H2,2-6H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyANQFYTUDSHYEPS-QWRGUYRKSA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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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Related Compounds

cis-2-tert-Butoxycarbonylamino-cyclohex-3-enecarboxylic acid
CID 11622843
Boc-(S)-3-amino-5-hexenoic acid
CID 2761691
(R)-3-(Boc-amino)-5-hexenoic acid
CID 7009851
(1S,6R)-6-(tert-butoxycarbonylamino)cyclohex-3-enecarboxylic acid
CID 11287942
(1S,2R)-2-(((1,1-Dimethylethoxy)carbonyl)amino)-3-cyclohexene-1-carboxylic acid
CID 11499687
2-[(tert-Butoxycarbonyl)amino]cyclohex-3-ene-1-carboxylic acid
CID 53396894
(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
CID 124423747
methyl (2R)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate
CID 101988125
methyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate
CID 134988654
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10966734
trans-6-tert-Butoxycarbonylamino-cyclohex-3-enecarboxylic acid
CID 11207212
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 91200148

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The IUPAC name of methyl (2S,3S)-2-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (CID 10516275) is methyl (2S,3S)-2-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.
What is the SMILES notation for methyl (2S,3S)-2-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The canonical SMILES for methyl (2S,3S)-2-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is C=CC[C@H](NC(=O)OC(C)(C)C)[C@H](CC)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The InChIKey is ANQFYTUDSHYEPS-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H25NO4/c1-7-9-11(10(8-2)12(16)18-6)15-13(17)19-14(3,4)5/h7,10-11H,1,8-9H2,2-6H3,(H,15,17)/t10-,11-/m0/s1.
What are the key properties of methyl (2S,3S)-2-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
methyl (2S,3S)-2-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate has a molecular weight of 271.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is sourced from PubChem (CID 10516275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).