3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid

C19H32N2O6 — CID 66969891

IUPAC3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid
SMILESCC1CCN(C[C@@H](NC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C)C(=O)C1=O
InChIInChI=1S/C19H32N2O6/c1-11-8-9-21(15(23)14(11)22)10-12(13(16(24)25)18(2,3)4)20-17(26)27-19(5,6)7/h11-13H,8-10H2,1-7H3,(H,20,26)(H,24,25)/t11?,12-,13?/m1/s1
InChIKeyISXDHIKSWXTIGS-OTTFEQOBSA-N
MW384.47 g/mol
LogP2.06
Rot. Bonds5

About 3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid

3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid (PubChem CID 66969891) has the molecular formula C19H32N2O6 and a molecular weight of 384.47 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid
PubChem CID66969891
Molecular FormulaC19H32N2O6
Molecular Weight384.47 g/mol
Exact Mass384.23
IUPAC Name3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid
SMILESCC1CCN(C[C@@H](NC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C)C(=O)C1=O
InChIInChI=1S/C19H32N2O6/c1-11-8-9-21(15(23)14(11)22)10-12(13(16(24)25)18(2,3)4)20-17(26)27-19(5,6)7/h11-13H,8-10H2,1-7H3,(H,20,26)(H,24,25)/t11?,12-,13?/m1/s1
InChIKeyISXDHIKSWXTIGS-OTTFEQOBSA-N
XLogP2.06
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic 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 3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid (CID 66969891) is 3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid is CC1CCN(C[C@@H](NC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C)C(=O)C1=O.
What is the InChIKey of 3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid?
The InChIKey is ISXDHIKSWXTIGS-OTTFEQOBSA-N. The full InChI is InChI=1S/C19H32N2O6/c1-11-8-9-21(15(23)14(11)22)10-12(13(16(24)25)18(2,3)4)20-17(26)27-19(5,6)7/h11-13H,8-10H2,1-7H3,(H,20,26)(H,24,25)/t11?,12-,13?/m1/s1.
What are the key properties of 3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid?
3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid has a molecular weight of 384.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1S)-2-(4-methyl-2,3-dioxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid is sourced from PubChem (CID 66969891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).