tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate

C28H37NO6 — CID 22956970

IUPACtert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate
SMILESCC(=O)C(CN(Cc1ccccc1)C(=O)OCc1ccccc1)C(CCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C28H37NO6/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/h5-10,12-15,24-25,30H,11,16-20H2,1-4H3
InChIKeyXRIBKLQHVPXRFY-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.76
Rot. Bonds12

About tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate

tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate (PubChem CID 22956970) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate
PubChem CID22956970
Molecular FormulaC28H37NO6
Molecular Weight483.61 g/mol
Exact Mass483.26
IUPAC Nametert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate
SMILESCC(=O)C(CN(Cc1ccccc1)C(=O)OCc1ccccc1)C(CCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C28H37NO6/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/h5-10,12-15,24-25,30H,11,16-20H2,1-4H3
InChIKeyXRIBKLQHVPXRFY-UHFFFAOYSA-N
XLogP4.76
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate with MolForge

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Related Compounds

tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate
CID 22956972
4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
CID 121340253
4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane
CID 91150716
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate
CID 87875360
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate?
The IUPAC name of tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate (CID 22956970) is tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate.
What is the SMILES notation for tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate?
The canonical SMILES for tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate is CC(=O)C(CN(Cc1ccccc1)C(=O)OCc1ccccc1)C(CCCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate?
The InChIKey is XRIBKLQHVPXRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO6/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/h5-10,12-15,24-25,30H,11,16-20H2,1-4H3.
What are the key properties of tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate?
tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate has a molecular weight of 483.61 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate is sourced from PubChem (CID 22956970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).