4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid

C19H26N2O5 — CID 78385456

IUPAC4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid
SMILESC=C1CCC2C(CNC(CC(N)=O)C(=O)O)C(=O)OC2C2C(=C)CCC12
InChIInChI=1S/C19H26N2O5/c1-9-3-6-12-13(8-21-14(18(23)24)7-15(20)22)19(25)26-17(12)16-10(2)4-5-11(9)16/h11-14,16-17,21H,1-8H2,(H2,20,22)(H,23,24)
InChIKeyMZFVEYVQALPRDY-UHFFFAOYSA-N
MW362.43 g/mol
LogP0.99
Rot. Bonds6

About 4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid

4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid (PubChem CID 78385456) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid
PubChem CID78385456
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid
SMILESC=C1CCC2C(CNC(CC(N)=O)C(=O)O)C(=O)OC2C2C(=C)CCC12
InChIInChI=1S/C19H26N2O5/c1-9-3-6-12-13(8-21-14(18(23)24)7-15(20)22)19(25)26-17(12)16-10(2)4-5-11(9)16/h11-14,16-17,21H,1-8H2,(H2,20,22)(H,23,24)
InChIKeyMZFVEYVQALPRDY-UHFFFAOYSA-N
XLogP0.99
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid (CID 78385456) is 4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid is C=C1CCC2C(CNC(CC(N)=O)C(=O)O)C(=O)OC2C2C(=C)CCC12.
What is the InChIKey of 4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is MZFVEYVQALPRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-9-3-6-12-13(8-21-14(18(23)24)7-15(20)22)19(25)26-17(12)16-10(2)4-5-11(9)16/h11-14,16-17,21H,1-8H2,(H2,20,22)(H,23,24).
What are the key properties of 4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid?
4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 362.43 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 78385456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).