tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate

C28H35NO6 — CID 22956972

IUPACtert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate
SMILESCC(=O)C(CN(Cc1ccccc1)C(=O)OCc1ccccc1)C(CCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C28H35NO6/c1-21(31)25(24(16-11-17-30)26(32)35-28(2,3)4)19-29(18-22-12-7-5-8-13-22)27(33)34-20-23-14-9-6-10-15-23/h5-10,12-15,17,24-25H,11,16,18-20H2,1-4H3
InChIKeyOJSVSDOTNJCNLP-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.97
Rot. Bonds12

About tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate

tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate (PubChem CID 22956972) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate
PubChem CID22956972
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Nametert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate
SMILESCC(=O)C(CN(Cc1ccccc1)C(=O)OCc1ccccc1)C(CCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C28H35NO6/c1-21(31)25(24(16-11-17-30)26(32)35-28(2,3)4)19-29(18-22-12-7-5-8-13-22)27(33)34-20-23-14-9-6-10-15-23/h5-10,12-15,17,24-25H,11,16,18-20H2,1-4H3
InChIKeyOJSVSDOTNJCNLP-UHFFFAOYSA-N
XLogP4.97
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate
CID 22956970
4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane
CID 91150716
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 58890811
benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate
CID 10993087
benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate
CID 171078650
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate
CID 134924895
tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate
CID 171477754
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
CID 121340253

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate?
The IUPAC name of tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate (CID 22956972) is tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate.
What is the SMILES notation for tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate?
The canonical SMILES for tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate is CC(=O)C(CN(Cc1ccccc1)C(=O)OCc1ccccc1)C(CCC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate?
The InChIKey is OJSVSDOTNJCNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO6/c1-21(31)25(24(16-11-17-30)26(32)35-28(2,3)4)19-29(18-22-12-7-5-8-13-22)27(33)34-20-23-14-9-6-10-15-23/h5-10,12-15,17,24-25H,11,16,18-20H2,1-4H3.
What are the key properties of tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate?
tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate has a molecular weight of 481.59 g/mol, XLogP of 4.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate is sourced from PubChem (CID 22956972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).