4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane

C35H43NO7 — CID 91150716

IUPAC4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane
SMILESCC.CC(C)(C)OC(=O)[C@@H](CC=O)C(CN(Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H37NO7.C2H6/c1-33(2,3)41-31(37)28(19-20-35)29(30(36)39-23-26-15-9-5-10-16-26)22-34(21-25-13-7-4-8-14-25)32(38)40-24-27-17-11-6-12-18-27;1-2/h4-18,20,28-29H,19,21-24H2,1-3H3;1-2H3/t28-,29?;/m0./s1
InChIKeyOVVQLWKTHMKUHE-MKSHZDIXSA-N
MW589.73 g/mol
LogP6.76
Rot. Bonds13

About 4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane

4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane (PubChem CID 91150716) has the molecular formula C35H43NO7 and a molecular weight of 589.73 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane
PubChem CID91150716
Molecular FormulaC35H43NO7
Molecular Weight589.73 g/mol
Exact Mass589.30
IUPAC Name4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane
SMILESCC.CC(C)(C)OC(=O)[C@@H](CC=O)C(CN(Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H37NO7.C2H6/c1-33(2,3)41-31(37)28(19-20-35)29(30(36)39-23-26-15-9-5-10-16-26)22-34(21-25-13-7-4-8-14-25)32(38)40-24-27-17-11-6-12-18-27;1-2/h4-18,20,28-29H,19,21-24H2,1-3H3;1-2H3/t28-,29?;/m0./s1
InChIKeyOVVQLWKTHMKUHE-MKSHZDIXSA-N
XLogP6.76
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate
CID 22956972
tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate
CID 22956970
tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate
CID 122373667
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
benzyl N-[(2R)-2-methyl-4-oxobutyl]-N-phenylcarbamate
CID 162403340
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 58890811
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate
CID 134924895
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate
CID 88562474

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane (CID 91150716) is 4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane is CC.CC(C)(C)OC(=O)[C@@H](CC=O)C(CN(Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane?
The InChIKey is OVVQLWKTHMKUHE-MKSHZDIXSA-N. The full InChI is InChI=1S/C33H37NO7.C2H6/c1-33(2,3)41-31(37)28(19-20-35)29(30(36)39-23-26-15-9-5-10-16-26)22-34(21-25-13-7-4-8-14-25)32(38)40-24-27-17-11-6-12-18-27;1-2/h4-18,20,28-29H,19,21-24H2,1-3H3;1-2H3/t28-,29?;/m0./s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane?
4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane has a molecular weight of 589.73 g/mol, XLogP of 6.76, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane is sourced from PubChem (CID 91150716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).