tert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate

C21H38N2O5 — CID 167285936

IUPACtert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate
SMILESC=CCCN(CC(O)CN(CCC=C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H38N2O5/c1-9-11-13-22(18(25)27-20(3,4)5)15-17(24)16-23(14-12-10-2)19(26)28-21(6,7)8/h9-10,17,24H,1-2,11-16H2,3-8H3
InChIKeyYQZSCRXNTUYLHS-UHFFFAOYSA-N
MW398.54 g/mol
LogP3.97
Rot. Bonds10

About tert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate

tert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate (PubChem CID 167285936) has the molecular formula C21H38N2O5 and a molecular weight of 398.54 g/mol. Its IUPAC name is tert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate
PubChem CID167285936
Molecular FormulaC21H38N2O5
Molecular Weight398.54 g/mol
Exact Mass398.28
IUPAC Nametert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate
SMILESC=CCCN(CC(O)CN(CCC=C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H38N2O5/c1-9-11-13-22(18(25)27-20(3,4)5)15-17(24)16-23(14-12-10-2)19(26)28-21(6,7)8/h9-10,17,24H,1-2,11-16H2,3-8H3
InChIKeyYQZSCRXNTUYLHS-UHFFFAOYSA-N
XLogP3.97
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate 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 tert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate (CID 167285936) is tert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate is C=CCCN(CC(O)CN(CCC=C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate?
The InChIKey is YQZSCRXNTUYLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O5/c1-9-11-13-22(18(25)27-20(3,4)5)15-17(24)16-23(14-12-10-2)19(26)28-21(6,7)8/h9-10,17,24H,1-2,11-16H2,3-8H3.
What are the key properties of tert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate?
tert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate has a molecular weight of 398.54 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 167285936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).