methyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate

C20H33N3O5 — CID 168983681

IUPACmethyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate
SMILESC=CC(=O)N1CCOC2(CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2)[C@@H]1C
InChIInChI=1S/C20H33N3O5/c1-7-16(24)23-12-13-28-20(15(23)4)8-10-22(11-9-20)19(26)21(5)17(14(2)3)18(25)27-6/h7,14-15,17H,1,8-13H2,2-6H3/t15-,17-/m0/s1
InChIKeyIJGAMXQOZHZGKW-RDJZCZTQSA-N
MW395.50 g/mol
LogP1.50
Rot. Bonds4

About methyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate

methyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate (PubChem CID 168983681) has the molecular formula C20H33N3O5 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate
PubChem CID168983681
Molecular FormulaC20H33N3O5
Molecular Weight395.50 g/mol
Exact Mass395.24
IUPAC Namemethyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate
SMILESC=CC(=O)N1CCOC2(CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2)[C@@H]1C
InChIInChI=1S/C20H33N3O5/c1-7-16(24)23-12-13-28-20(15(23)4)8-10-22(11-9-20)19(26)21(5)17(14(2)3)18(25)27-6/h7,14-15,17H,1,8-13H2,2-6H3/t15-,17-/m0/s1
InChIKeyIJGAMXQOZHZGKW-RDJZCZTQSA-N
XLogP1.50
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate 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 methyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate (CID 168983681) is methyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate is C=CC(=O)N1CCOC2(CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2)[C@@H]1C.
What is the InChIKey of methyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate?
The InChIKey is IJGAMXQOZHZGKW-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H33N3O5/c1-7-16(24)23-12-13-28-20(15(23)4)8-10-22(11-9-20)19(26)21(5)17(14(2)3)18(25)27-6/h7,14-15,17H,1,8-13H2,2-6H3/t15-,17-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate?
methyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate has a molecular weight of 395.50 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[methyl-[(5S)-5-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]amino]butanoate is sourced from PubChem (CID 168983681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).