2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate

C19H31N3O6 — CID 59426808

IUPAC2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
SMILESCC(C)COC(=O)OC(=O)[C@@H](C[C@@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C
InChIInChI=1S/C19H31N3O6/c1-10(2)9-26-19(25)28-18(24)13(11(3)4)7-15(21-22-20)16-8-14(12(5)6)17(23)27-16/h10-16H,7-9H2,1-6H3/t13-,14-,15+,16-/m0/s1
InChIKeyOQKPYCCTZYOBOT-JONQDZQNSA-N
MW397.47 g/mol
LogP4.25
Rot. Bonds9

About 2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate

2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate (PubChem CID 59426808) has the molecular formula C19H31N3O6 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
PubChem CID59426808
Molecular FormulaC19H31N3O6
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Name2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
SMILESCC(C)COC(=O)OC(=O)[C@@H](C[C@@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C
InChIInChI=1S/C19H31N3O6/c1-10(2)9-26-19(25)28-18(24)13(11(3)4)7-15(21-22-20)16-8-14(12(5)6)17(23)27-16/h10-16H,7-9H2,1-6H3/t13-,14-,15+,16-/m0/s1
InChIKeyOQKPYCCTZYOBOT-JONQDZQNSA-N
XLogP4.25
TPSA127.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate 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-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate?
The IUPAC name of 2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate (CID 59426808) is 2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate.
What is the SMILES notation for 2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate?
The canonical SMILES for 2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate is CC(C)COC(=O)OC(=O)[C@@H](C[C@@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C.
What is the InChIKey of 2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate?
The InChIKey is OQKPYCCTZYOBOT-JONQDZQNSA-N. The full InChI is InChI=1S/C19H31N3O6/c1-10(2)9-26-19(25)28-18(24)13(11(3)4)7-15(21-22-20)16-8-14(12(5)6)17(23)27-16/h10-16H,7-9H2,1-6H3/t13-,14-,15+,16-/m0/s1.
What are the key properties of 2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate?
2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate has a molecular weight of 397.47 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate is sourced from PubChem (CID 59426808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).