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

C24H31NO4 — CID 54004382

IUPACethyl (2R,4R)-2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)C[C@H](Cc1ccccc1)C(=O)NCCCO
InChIInChI=1S/C24H31NO4/c1-2-29-24(28)22(17-20-12-7-4-8-13-20)18-21(23(27)25-14-9-15-26)16-19-10-5-3-6-11-19/h3-8,10-13,21-22,26H,2,9,14-18H2,1H3,(H,25,27)/t21-,22-/m0/s1
InChIKeyKNUSBBKPITYROI-VXKWHMMOSA-N
MW397.52 g/mol
LogP3.16
Rot. Bonds12

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

ethyl (2R,4R)-2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate (PubChem CID 54004382) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl (2R,4R)-2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2R,4R)-2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate
PubChem CID54004382
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nameethyl (2R,4R)-2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)C[C@H](Cc1ccccc1)C(=O)NCCCO
InChIInChI=1S/C24H31NO4/c1-2-29-24(28)22(17-20-12-7-4-8-13-20)18-21(23(27)25-14-9-15-26)16-19-10-5-3-6-11-19/h3-8,10-13,21-22,26H,2,9,14-18H2,1H3,(H,25,27)/t21-,22-/m0/s1
InChIKeyKNUSBBKPITYROI-VXKWHMMOSA-N
XLogP3.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.16
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

Sacubitril
CID 9811834
5-Morpholin-4-yl-5-oxo-3-phenylpentanoic acid
CID 2812803
(S)-5-Biphenyl-4-yl-4-(2-carboxy-ethylcarbamoyl)-pentanoic acid
CID 44292164
2-[[1-[3-(4-Fluorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
CID 10271084
(2R,4S)-5-Biphenyl-4-yl-4-(4-carboxy-butyrylamino)-2-methyl-pentanoic acid
CID 11741513
2-Benzyl-4-(2-carboxy-ethylcarbamoyl)-5-phenyl-pentanoic acid
CID 14557662
2-Benzyl-4-(1-carboxy-ethylcarbamoyl)-5-phenyl-pentanoic acid
CID 14557663
2-Benzyl-4-(carboxymethyl-carbamoyl)-5-phenyl-pentanoic acid
CID 14557666
2-Benzyl-4-(3-carboxy-propylcarbamoyl)-5-phenyl-pentanoic acid
CID 14557668
4-(2-Carboxy-ethylcarbamoyl)-2-phenethyl-6-phenyl-hexanoic acid
CID 14557712
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methyl-3-phenylpropanamide
CID 5459524
(2R,4R)-5-Biphenyl-4-yl-4-(2-carboxy-ethylcarbamoyl)-2-methoxy-pentanoic acid
CID 10000973

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate?
The IUPAC name of ethyl (2R,4R)-2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate (CID 54004382) is ethyl (2R,4R)-2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate.
What is the SMILES notation for ethyl (2R,4R)-2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate?
The canonical SMILES for ethyl (2R,4R)-2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate is CCOC(=O)[C@@H](Cc1ccccc1)C[C@H](Cc1ccccc1)C(=O)NCCCO.
What is the InChIKey of ethyl (2R,4R)-2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate?
The InChIKey is KNUSBBKPITYROI-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H31NO4/c1-2-29-24(28)22(17-20-12-7-4-8-13-20)18-21(23(27)25-14-9-15-26)16-19-10-5-3-6-11-19/h3-8,10-13,21-22,26H,2,9,14-18H2,1H3,(H,25,27)/t21-,22-/m0/s1.
What are the key properties of ethyl (2R,4R)-2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate?
ethyl (2R,4R)-2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate has a molecular weight of 397.52 g/mol, XLogP of 3.16, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate is sourced from PubChem (CID 54004382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).