3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid

C20H33NO4 — CID 67199226

IUPAC3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
SMILESCC1=C[C@@H]2[C@@H](C1)C[C@]2(CNC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H33NO4/c1-12-8-13-10-20(14(13)9-12,15(16(22)23)18(2,3)4)11-21-17(24)25-19(5,6)7/h9,13-15H,8,10-11H2,1-7H3,(H,21,24)(H,22,23)/t13-,14+,15?,20+/m0/s1
InChIKeySMTAILIIRHXQJD-MEJFVSDKSA-N
MW351.49 g/mol
LogP4.23
Rot. Bonds4

About 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid

3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid (PubChem CID 67199226) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
PubChem CID67199226
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
SMILESCC1=C[C@@H]2[C@@H](C1)C[C@]2(CNC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H33NO4/c1-12-8-13-10-20(14(13)9-12,15(16(22)23)18(2,3)4)11-21-17(24)25-19(5,6)7/h9,13-15H,8,10-11H2,1-7H3,(H,21,24)(H,22,23)/t13-,14+,15?,20+/m0/s1
InChIKeySMTAILIIRHXQJD-MEJFVSDKSA-N
XLogP4.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid (CID 67199226) is 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid is CC1=C[C@@H]2[C@@H](C1)C[C@]2(CNC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The InChIKey is SMTAILIIRHXQJD-MEJFVSDKSA-N. The full InChI is InChI=1S/C20H33NO4/c1-12-8-13-10-20(14(13)9-12,15(16(22)23)18(2,3)4)11-21-17(24)25-19(5,6)7/h9,13-15H,8,10-11H2,1-7H3,(H,21,24)(H,22,23)/t13-,14+,15?,20+/m0/s1.
What are the key properties of 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid has a molecular weight of 351.49 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid is sourced from PubChem (CID 67199226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).