2-[(1S,5R,6R)-1-ethyl-6-[[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

C21H33NO6 — CID 53234990

IUPAC2-[(1S,5R,6R)-1-ethyl-6-[[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCC[C@@]12CC=C[C@H]1[C@](CNC(=O)O[C@H](OC(=O)C(C)C)C(C)C)(CC(=O)O)C2
InChIInChI=1S/C21H33NO6/c1-6-20-9-7-8-15(20)21(11-20,10-16(23)24)12-22-19(26)28-18(14(4)5)27-17(25)13(2)3/h7-8,13-15,18H,6,9-12H2,1-5H3,(H,22,26)(H,23,24)/t15-,18+,20+,21-/m1/s1
InChIKeyBYLASGVFIGWNFB-WUHBCXKYSA-N
MW395.50 g/mol
LogP3.73
Rot. Bonds9

About 2-[(1S,5R,6R)-1-ethyl-6-[[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

2-[(1S,5R,6R)-1-ethyl-6-[[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 53234990) has the molecular formula C21H33NO6 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[(1S,5R,6R)-1-ethyl-6-[[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R,6R)-1-ethyl-6-[[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID53234990
Molecular FormulaC21H33NO6
Molecular Weight395.50 g/mol
Exact Mass395.23
IUPAC Name2-[(1S,5R,6R)-1-ethyl-6-[[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCC[C@@]12CC=C[C@H]1[C@](CNC(=O)O[C@H](OC(=O)C(C)C)C(C)C)(CC(=O)O)C2
InChIInChI=1S/C21H33NO6/c1-6-20-9-7-8-15(20)21(11-20,10-16(23)24)12-22-19(26)28-18(14(4)5)27-17(25)13(2)3/h7-8,13-15,18H,6,9-12H2,1-5H3,(H,22,26)(H,23,24)/t15-,18+,20+,21-/m1/s1
InChIKeyBYLASGVFIGWNFB-WUHBCXKYSA-N
XLogP3.73
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R,6R)-1-ethyl-6-[[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1S,5R,6R)-1-ethyl-6-[[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 53234990) is 2-[(1S,5R,6R)-1-ethyl-6-[[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1S,5R,6R)-1-ethyl-6-[[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1S,5R,6R)-1-ethyl-6-[[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CC[C@@]12CC=C[C@H]1[C@](CNC(=O)O[C@H](OC(=O)C(C)C)C(C)C)(CC(=O)O)C2.
What is the InChIKey of 2-[(1S,5R,6R)-1-ethyl-6-[[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is BYLASGVFIGWNFB-WUHBCXKYSA-N. The full InChI is InChI=1S/C21H33NO6/c1-6-20-9-7-8-15(20)21(11-20,10-16(23)24)12-22-19(26)28-18(14(4)5)27-17(25)13(2)3/h7-8,13-15,18H,6,9-12H2,1-5H3,(H,22,26)(H,23,24)/t15-,18+,20+,21-/m1/s1.
What are the key properties of 2-[(1S,5R,6R)-1-ethyl-6-[[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1S,5R,6R)-1-ethyl-6-[[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 395.50 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R,6R)-1-ethyl-6-[[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 53234990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).