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

C19H29NO6 — CID 53235225

IUPAC2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]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](C)OC(=O)C(C)C)CC(=O)O
InChIInChI=1S/C19H29NO6/c1-5-13-6-14-8-19(9-16(21)22,15(14)7-13)10-20-18(24)26-12(4)25-17(23)11(2)3/h7,11-12,14-15H,5-6,8-10H2,1-4H3,(H,20,24)(H,21,22)/t12-,14+,15+,19+/m1/s1
InChIKeyBPVCJWCCOGDSQH-MOMAJJCNSA-N
MW367.44 g/mol
LogP3.10
Rot. Bonds8

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

2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 53235225) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is 2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID53235225
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]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](C)OC(=O)C(C)C)CC(=O)O
InChIInChI=1S/C19H29NO6/c1-5-13-6-14-8-19(9-16(21)22,15(14)7-13)10-20-18(24)26-12(4)25-17(23)11(2)3/h7,11-12,14-15H,5-6,8-10H2,1-4H3,(H,20,24)(H,21,22)/t12-,14+,15+,19+/m1/s1
InChIKeyBPVCJWCCOGDSQH-MOMAJJCNSA-N
XLogP3.10
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.10
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)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 53235225) is 2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]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](C)OC(=O)C(C)C)CC(=O)O.
What is the InChIKey of 2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is BPVCJWCCOGDSQH-MOMAJJCNSA-N. The full InChI is InChI=1S/C19H29NO6/c1-5-13-6-14-8-19(9-16(21)22,15(14)7-13)10-20-18(24)26-12(4)25-17(23)11(2)3/h7,11-12,14-15H,5-6,8-10H2,1-4H3,(H,20,24)(H,21,22)/t12-,14+,15+,19+/m1/s1.
What are the key properties of 2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 367.44 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 53235225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).