tert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate

C24H31N3O5 — CID 101056284

IUPACtert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H]1O[C@@H]1C(=O)Nc1ccc(Oc2cccc(N)c2)cc1
InChIInChI=1S/C24H31N3O5/c1-24(2,3)32-23(29)26-14-5-4-9-20-21(31-20)22(28)27-17-10-12-18(13-11-17)30-19-8-6-7-16(25)15-19/h6-8,10-13,15,20-21H,4-5,9,14,25H2,1-3H3,(H,26,29)(H,27,28)/t20-,21+/m1/s1
InChIKeyOHMHEVNJGJSMRI-RTWAWAEBSA-N
MW441.53 g/mol
LogP4.46
Rot. Bonds9

About tert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate

tert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate (PubChem CID 101056284) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate
PubChem CID101056284
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nametert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H]1O[C@@H]1C(=O)Nc1ccc(Oc2cccc(N)c2)cc1
InChIInChI=1S/C24H31N3O5/c1-24(2,3)32-23(29)26-14-5-4-9-20-21(31-20)22(28)27-17-10-12-18(13-11-17)30-19-8-6-7-16(25)15-19/h6-8,10-13,15,20-21H,4-5,9,14,25H2,1-3H3,(H,26,29)(H,27,28)/t20-,21+/m1/s1
InChIKeyOHMHEVNJGJSMRI-RTWAWAEBSA-N
XLogP4.46
TPSA115.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]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-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate (CID 101056284) is tert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H]1O[C@@H]1C(=O)Nc1ccc(Oc2cccc(N)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate?
The InChIKey is OHMHEVNJGJSMRI-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-24(2,3)32-23(29)26-14-5-4-9-20-21(31-20)22(28)27-17-10-12-18(13-11-17)30-19-8-6-7-16(25)15-19/h6-8,10-13,15,20-21H,4-5,9,14,25H2,1-3H3,(H,26,29)(H,27,28)/t20-,21+/m1/s1.
What are the key properties of tert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate?
tert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate has a molecular weight of 441.53 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate is sourced from PubChem (CID 101056284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).