tert-butyl N-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H30N2O5 — CID 10643373

IUPACtert-butyl N-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC(C=O)c1ccccc1N)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O5/c1-19(2,3)26-17(24)22(18(25)27-20(4,5)6)12-11-14(13-23)15-9-7-8-10-16(15)21/h7-10,13-14H,11-12,21H2,1-6H3
InChIKeyJJOAGOYCBQTXEG-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl N-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 10643373) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl N-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID10643373
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Nametert-butyl N-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC(C=O)c1ccccc1N)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O5/c1-19(2,3)26-17(24)22(18(25)27-20(4,5)6)12-11-14(13-23)15-9-7-8-10-16(15)21/h7-10,13-14H,11-12,21H2,1-6H3
InChIKeyJJOAGOYCBQTXEG-UHFFFAOYSA-N
XLogP4.11
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]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-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 10643373) is tert-butyl N-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CCC(C=O)c1ccccc1N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is JJOAGOYCBQTXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-19(2,3)26-17(24)22(18(25)27-20(4,5)6)12-11-14(13-23)15-9-7-8-10-16(15)21/h7-10,13-14H,11-12,21H2,1-6H3.
What are the key properties of tert-butyl N-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 378.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-aminophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 10643373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).