[(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate

C23H29NO3 — CID 11595782

IUPAC[(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OC[C@@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H29NO3/c1-3-4-15-23(26)27-18-22(25)19(2)24(16-20-11-7-5-8-12-20)17-21-13-9-6-10-14-21/h4-15,19,22,25H,3,16-18H2,1-2H3/b15-4+/t19-,22+/m0/s1
InChIKeySNWDNTBUZZDBJP-HRUPEFEASA-N
MW367.49 g/mol
LogP3.95
Rot. Bonds10

About [(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate

[(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate (PubChem CID 11595782) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate
PubChem CID11595782
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name[(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OC[C@@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H29NO3/c1-3-4-15-23(26)27-18-22(25)19(2)24(16-20-11-7-5-8-12-20)17-21-13-9-6-10-14-21/h4-15,19,22,25H,3,16-18H2,1-2H3/b15-4+/t19-,22+/m0/s1
InChIKeySNWDNTBUZZDBJP-HRUPEFEASA-N
XLogP3.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate
CID 57354978
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
tert-butyl (4S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 22868419
tert-butyl (4S,5S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 10959952
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
CID 53395265
(2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol
CID 11964376
(E)-4-(dibenzylamino)-5-methylhex-2-en-1-ol
CID 5368633
4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate
CID 54472095
N-benzyl-N-[(E)-but-1-enyl]acetamide
CID 13494620
(2S,3S)-1-(benzylamino)-3-(dibenzylamino)butan-2-ol
CID 11337812

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate?
The IUPAC name of [(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate (CID 11595782) is [(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate.
What is the SMILES notation for [(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate?
The canonical SMILES for [(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate is CC/C=C/C(=O)OC[C@@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate?
The InChIKey is SNWDNTBUZZDBJP-HRUPEFEASA-N. The full InChI is InChI=1S/C23H29NO3/c1-3-4-15-23(26)27-18-22(25)19(2)24(16-20-11-7-5-8-12-20)17-21-13-9-6-10-14-21/h4-15,19,22,25H,3,16-18H2,1-2H3/b15-4+/t19-,22+/m0/s1.
What are the key properties of [(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate?
[(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate has a molecular weight of 367.49 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate is sourced from PubChem (CID 11595782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).