ethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate

C21H27NO4 — CID 10926405

IUPACethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H27NO4/c1-3-26-21(25)20(24)19(23)16(2)22(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,16,19-20,23-24H,3,14-15H2,1-2H3/t16-,19+,20-/m0/s1
InChIKeyHPEWTWVHNRYMLU-DBVUQKKJSA-N
MW357.45 g/mol
LogP2.36
Rot. Bonds9

About ethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate

ethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate (PubChem CID 10926405) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate.

Molecular Properties

Compound Nameethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate
PubChem CID10926405
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nameethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H27NO4/c1-3-26-21(25)20(24)19(23)16(2)22(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,16,19-20,23-24H,3,14-15H2,1-2H3/t16-,19+,20-/m0/s1
InChIKeyHPEWTWVHNRYMLU-DBVUQKKJSA-N
XLogP2.36
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 90725527
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
(2R,3R)-4-(dibenzylamino)-2,3-dihydroxy-4-oxobutanoic acid
CID 49804596
tartaric acid-N,N-dibenzylamide
CID 70162154
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CID 71524524
ethyl (2R,3S)-2,3-dihydroxy-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
CID 72707771
[(2S,3S,4R)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
CID 102365423
Ethyl 2-(1-benzhydryl-3-hydroxyazetidin-3-yl)acetate
CID 141103109
3-{Benzyl[(4-fluorophenyl)methyl]amino}-2-hydroxypropyl butanoate
CID 46007649
Ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate
CID 15673911
ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate
CID 118446199
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate
CID 168976236

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate?
The IUPAC name of ethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate (CID 10926405) is ethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate.
What is the SMILES notation for ethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate?
The canonical SMILES for ethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate is CCOC(=O)[C@@H](O)[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate?
The InChIKey is HPEWTWVHNRYMLU-DBVUQKKJSA-N. The full InChI is InChI=1S/C21H27NO4/c1-3-26-21(25)20(24)19(23)16(2)22(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,16,19-20,23-24H,3,14-15H2,1-2H3/t16-,19+,20-/m0/s1.
What are the key properties of ethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate?
ethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate has a molecular weight of 357.45 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S)-4-(dibenzylamino)-2,3-dihydroxypentanoate is sourced from PubChem (CID 10926405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).