ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate

C27H31NO3 — CID 14463509

IUPACethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
SMILESCCOC(=O)C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO3/c1-2-31-27(30)19-26(29)25(18-22-12-6-3-7-13-22)28(20-23-14-8-4-9-15-23)21-24-16-10-5-11-17-24/h3-17,25-26,29H,2,18-21H2,1H3/t25-,26-/m0/s1
InChIKeyUYVRRFFKNWDNPF-UIOOFZCWSA-N
MW417.55 g/mol
LogP4.61
Rot. Bonds11

About ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate

ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate (PubChem CID 14463509) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
PubChem CID14463509
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Nameethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
SMILESCCOC(=O)C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO3/c1-2-31-27(30)19-26(29)25(18-22-12-6-3-7-13-22)28(20-23-14-8-4-9-15-23)21-24-16-10-5-11-17-24/h3-17,25-26,29H,2,18-21H2,1H3/t25-,26-/m0/s1
InChIKeyUYVRRFFKNWDNPF-UIOOFZCWSA-N
XLogP4.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 11213030
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
CID 53395265
(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
CID 11759226
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate
CID 57354978
ethyl 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoate
CID 18379207
ethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate
CID 166446813
(5S)-5-amino-2-(dibenzylamino)-1,6-diphenylhexan-3-ol
CID 70292967
(2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride
CID 69339752
diethyl (2S)-2-benzylbutanedioate
CID 24748926
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate?
The IUPAC name of ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate (CID 14463509) is ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate.
What is the SMILES notation for ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate?
The canonical SMILES for ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate is CCOC(=O)C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate?
The InChIKey is UYVRRFFKNWDNPF-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H31NO3/c1-2-31-27(30)19-26(29)25(18-22-12-6-3-7-13-22)28(20-23-14-8-4-9-15-23)21-24-16-10-5-11-17-24/h3-17,25-26,29H,2,18-21H2,1H3/t25-,26-/m0/s1.
What are the key properties of ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate?
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate has a molecular weight of 417.55 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate is sourced from PubChem (CID 14463509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).