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

C21H33NO6 — CID 53235456

IUPAC2-[(1R,5S,6S)-3-ethyl-6-[[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@]2(CNC(=O)O[C@@H](OC(=O)C(C)C)C(C)C)CC(=O)O
InChIInChI=1S/C21H33NO6/c1-6-14-7-15-9-21(10-17(23)24,16(15)8-14)11-22-20(26)28-19(13(4)5)27-18(25)12(2)3/h8,12-13,15-16,19H,6-7,9-11H2,1-5H3,(H,22,26)(H,23,24)/t15-,16-,19-,21-/m1/s1
InChIKeyCDQVDZBSILAFTB-NVEXJGOOSA-N
MW395.50 g/mol
LogP3.73
Rot. Bonds9

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

2-[(1R,5S,6S)-3-ethyl-6-[[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 53235456) has the molecular formula C21H33NO6 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[(1R,5S,6S)-3-ethyl-6-[[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S,6S)-3-ethyl-6-[[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID53235456
Molecular FormulaC21H33NO6
Molecular Weight395.50 g/mol
Exact Mass395.23
IUPAC Name2-[(1R,5S,6S)-3-ethyl-6-[[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@]2(CNC(=O)O[C@@H](OC(=O)C(C)C)C(C)C)CC(=O)O
InChIInChI=1S/C21H33NO6/c1-6-14-7-15-9-21(10-17(23)24,16(15)8-14)11-22-20(26)28-19(13(4)5)27-18(25)12(2)3/h8,12-13,15-16,19H,6-7,9-11H2,1-5H3,(H,22,26)(H,23,24)/t15-,16-,19-,21-/m1/s1
InChIKeyCDQVDZBSILAFTB-NVEXJGOOSA-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-[(1R,5S,6S)-3-ethyl-6-[[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1R,5S,6S)-3-ethyl-6-[[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 53235456) is 2-[(1R,5S,6S)-3-ethyl-6-[[[(1R)-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-[(1R,5S,6S)-3-ethyl-6-[[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1R,5S,6S)-3-ethyl-6-[[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CCC1=C[C@@H]2[C@H](C1)C[C@]2(CNC(=O)O[C@@H](OC(=O)C(C)C)C(C)C)CC(=O)O.
What is the InChIKey of 2-[(1R,5S,6S)-3-ethyl-6-[[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is CDQVDZBSILAFTB-NVEXJGOOSA-N. The full InChI is InChI=1S/C21H33NO6/c1-6-14-7-15-9-21(10-17(23)24,16(15)8-14)11-22-20(26)28-19(13(4)5)27-18(25)12(2)3/h8,12-13,15-16,19H,6-7,9-11H2,1-5H3,(H,22,26)(H,23,24)/t15-,16-,19-,21-/m1/s1.
What are the key properties of 2-[(1R,5S,6S)-3-ethyl-6-[[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1R,5S,6S)-3-ethyl-6-[[[(1R)-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-[(1R,5S,6S)-3-ethyl-6-[[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 53235456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).