benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate

C26H27NO3 — CID 10993087

IUPACbenzyl (2S)-2-(dibenzylamino)-5-oxopentanoate
SMILESO=CCC[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H27NO3/c28-18-10-17-25(26(29)30-21-24-15-8-3-9-16-24)27(19-22-11-4-1-5-12-22)20-23-13-6-2-7-14-23/h1-9,11-16,18,25H,10,17,19-21H2/t25-/m0/s1
InChIKeySREOBCCTYUETBC-VWLOTQADSA-N
MW401.51 g/mol
LogP4.78
Rot. Bonds11

About benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate

benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate (PubChem CID 10993087) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(dibenzylamino)-5-oxopentanoate
PubChem CID10993087
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Namebenzyl (2S)-2-(dibenzylamino)-5-oxopentanoate
SMILESO=CCC[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H27NO3/c28-18-10-17-25(26(29)30-21-24-15-8-3-9-16-24)27(19-22-11-4-1-5-12-22)20-23-13-6-2-7-14-23/h1-9,11-16,18,25H,10,17,19-21H2/t25-/m0/s1
InChIKeySREOBCCTYUETBC-VWLOTQADSA-N
XLogP4.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 58890811
(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate
CID 157386545
benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate
CID 24754448
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate
CID 101498028
prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
CID 86226011
benzyl 2-(methylideneamino)-6-oxohexanoate
CID 21017991
methyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate
CID 118437564

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate?
The IUPAC name of benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate (CID 10993087) is benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate.
What is the SMILES notation for benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate?
The canonical SMILES for benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate is O=CCC[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate?
The InChIKey is SREOBCCTYUETBC-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27NO3/c28-18-10-17-25(26(29)30-21-24-15-8-3-9-16-24)27(19-22-11-4-1-5-12-22)20-23-13-6-2-7-14-23/h1-9,11-16,18,25H,10,17,19-21H2/t25-/m0/s1.
What are the key properties of benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate?
benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate has a molecular weight of 401.51 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate is sourced from PubChem (CID 10993087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).