2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate

C22H26NO4- — CID 91928942

IUPAC2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate
SMILESO=C([O-])C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)NCCCO
InChIInChI=1S/C22H27NO4/c24-13-7-12-23-21(25)19(14-17-8-3-1-4-9-17)16-20(22(26)27)15-18-10-5-2-6-11-18/h1-6,8-11,19-20,24H,7,12-16H2,(H,23,25)(H,26,27)/p-1
InChIKeyQAZJFVWJXZJTMB-UHFFFAOYSA-M
MW368.45 g/mol
LogP1.34
Rot. Bonds11

About 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate

2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate (PubChem CID 91928942) has the molecular formula C22H26NO4- and a molecular weight of 368.45 g/mol. Its IUPAC name is 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate.

Molecular Properties

Compound Name2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate
PubChem CID91928942
Molecular FormulaC22H26NO4-
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate
SMILESO=C([O-])C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)NCCCO
InChIInChI=1S/C22H27NO4/c24-13-7-12-23-21(25)19(14-17-8-3-1-4-9-17)16-20(22(26)27)15-18-10-5-2-6-11-18/h1-6,8-11,19-20,24H,7,12-16H2,(H,23,25)(H,26,27)/p-1
InChIKeyQAZJFVWJXZJTMB-UHFFFAOYSA-M
XLogP1.34
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 14308256
N-(3-hydroxypropyl)-3-phenyl-2-sulfanylpropanamide
CID 107028408
(2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate
CID 91928944
2-(aminomethyl)-N-(4-methylpentyl)-3-phenylpropanamide
CID 63002980
2-benzyl-N-[5-(propan-2-ylamino)pentyl]butanamide
CID 123901383
(2R)-2-benzyl-N-(3,3-dimethylbutyl)-4,4-dimethylpentanamide
CID 167585610
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721
2-chloro-N-(3-hydroxypropyl)-2-phenylacetamide
CID 4133404
(2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid
CID 67894607
2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde
CID 21117113
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331

Frequently Asked Questions

What is the IUPAC name of 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate?
The IUPAC name of 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate (CID 91928942) is 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate.
What is the SMILES notation for 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate?
The canonical SMILES for 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate is O=C([O-])C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)NCCCO.
What is the InChIKey of 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate?
The InChIKey is QAZJFVWJXZJTMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27NO4/c24-13-7-12-23-21(25)19(14-17-8-3-1-4-9-17)16-20(22(26)27)15-18-10-5-2-6-11-18/h1-6,8-11,19-20,24H,7,12-16H2,(H,23,25)(H,26,27)/p-1.
What are the key properties of 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate?
2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate has a molecular weight of 368.45 g/mol, XLogP of 1.34, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate is sourced from PubChem (CID 91928942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).