2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid

C16H27NO4 — CID 120531853

IUPAC2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(NC(=O)C1CCC2CCCCC2C1)C(=O)O
InChIInChI=1S/C16H27NO4/c1-16(10-21-2,15(19)20)17-14(18)13-8-7-11-5-3-4-6-12(11)9-13/h11-13H,3-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRBAJYWDVBAWGLU-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.20
Rot. Bonds5

About 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid

2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid (PubChem CID 120531853) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid
PubChem CID120531853
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(NC(=O)C1CCC2CCCCC2C1)C(=O)O
InChIInChI=1S/C16H27NO4/c1-16(10-21-2,15(19)20)17-14(18)13-8-7-11-5-3-4-6-12(11)9-13/h11-13H,3-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRBAJYWDVBAWGLU-UHFFFAOYSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid (CID 120531853) is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid is COCC(C)(NC(=O)C1CCC2CCCCC2C1)C(=O)O.
What is the InChIKey of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid?
The InChIKey is RBAJYWDVBAWGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-16(10-21-2,15(19)20)17-14(18)13-8-7-11-5-3-4-6-12(11)9-13/h11-13H,3-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid?
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid has a molecular weight of 297.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 120531853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).