(1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid

C20H32N2O6 — CID 166466487

IUPAC(1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1CC[C@@H]2O1)C(C)(C)C
InChIInChI=1S/C20H32N2O6/c1-19(2,3)15(21-18(26)28-20(4,5)6)16(23)22-9-10-11-7-8-12(27-11)13(10)14(22)17(24)25/h10-15H,7-9H2,1-6H3,(H,21,26)(H,24,25)/t10-,11+,12-,13-,14+,15-/m1/s1
InChIKeyFBAMJZZPROTFAQ-ZAQNNHEOSA-N
MW396.48 g/mol
LogP2.01
Rot. Bonds3

About (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid

(1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid (PubChem CID 166466487) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
PubChem CID166466487
Molecular FormulaC20H32N2O6
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Name(1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1CC[C@@H]2O1)C(C)(C)C
InChIInChI=1S/C20H32N2O6/c1-19(2,3)15(21-18(26)28-20(4,5)6)16(23)22-9-10-11-7-8-12(27-11)13(10)14(22)17(24)25/h10-15H,7-9H2,1-6H3,(H,21,26)(H,24,25)/t10-,11+,12-,13-,14+,15-/m1/s1
InChIKeyFBAMJZZPROTFAQ-ZAQNNHEOSA-N
XLogP2.01
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic 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 (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid?
The IUPAC name of (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid (CID 166466487) is (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid.
What is the SMILES notation for (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid?
The canonical SMILES for (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1CC[C@@H]2O1)C(C)(C)C.
What is the InChIKey of (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid?
The InChIKey is FBAMJZZPROTFAQ-ZAQNNHEOSA-N. The full InChI is InChI=1S/C20H32N2O6/c1-19(2,3)15(21-18(26)28-20(4,5)6)16(23)22-9-10-11-7-8-12(27-11)13(10)14(22)17(24)25/h10-15H,7-9H2,1-6H3,(H,21,26)(H,24,25)/t10-,11+,12-,13-,14+,15-/m1/s1.
What are the key properties of (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid?
(1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid has a molecular weight of 396.48 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid is sourced from PubChem (CID 166466487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).