methyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H27NO4 — CID 122592333

IUPACmethyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CC1=C(C)CCC=C1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-11-8-7-9-12(2)13(11)10-14(15(19)21-6)18-16(20)22-17(3,4)5/h8,14H,7,9-10H2,1-6H3,(H,18,20)/t14-/m0/s1
InChIKeyGWKCLUHXBFXDOL-AWEZNQCLSA-N
MW309.41 g/mol
LogP3.50
Rot. Bonds4

About methyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 122592333) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID122592333
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Namemethyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CC1=C(C)CCC=C1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-11-8-7-9-12(2)13(11)10-14(15(19)21-6)18-16(20)22-17(3,4)5/h8,14H,7,9-10H2,1-6H3,(H,18,20)/t14-/m0/s1
InChIKeyGWKCLUHXBFXDOL-AWEZNQCLSA-N
XLogP3.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 162423961
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130394575
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 58631279
4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 22147665
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
CID 14560595
methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123373152
methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11760671

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 122592333) is methyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CC1=C(C)CCC=C1C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GWKCLUHXBFXDOL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27NO4/c1-11-8-7-9-12(2)13(11)10-14(15(19)21-6)18-16(20)22-17(3,4)5/h8,14H,7,9-10H2,1-6H3,(H,18,20)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 309.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 122592333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).