[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate

C29H33NO3 — CID 57354978

IUPAC[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate
SMILESCCC=CC(=O)OC[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H33NO3/c1-2-3-19-29(32)33-23-28(31)27(20-24-13-7-4-8-14-24)30(21-25-15-9-5-10-16-25)22-26-17-11-6-12-18-26/h3-19,27-28,31H,2,20-23H2,1H3/t27-,28-/m0/s1
InChIKeyNYEZVINCEJVQNO-NSOVKSMOSA-N
MW443.59 g/mol
LogP5.17
Rot. Bonds12

About [(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate

[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate (PubChem CID 57354978) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is [(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate.

Molecular Properties

Compound Name[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate
PubChem CID57354978
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate
SMILESCCC=CC(=O)OC[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H33NO3/c1-2-3-19-29(32)33-23-28(31)27(20-24-13-7-4-8-14-24)30(21-25-15-9-5-10-16-25)22-26-17-11-6-12-18-26/h3-19,27-28,31H,2,20-23H2,1H3/t27-,28-/m0/s1
InChIKeyNYEZVINCEJVQNO-NSOVKSMOSA-N
XLogP5.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.17
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

[(2S,3S)-3-(dibenzylamino)-2-hydroxybutyl] (E)-pent-2-enoate
CID 11595782
[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
CID 53395265
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
[(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate
CID 11455987
ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 11213030
(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
CID 11759226
(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
(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol
CID 11190239
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate?
The IUPAC name of [(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate (CID 57354978) is [(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate.
What is the SMILES notation for [(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate?
The canonical SMILES for [(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate is CCC=CC(=O)OC[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate?
The InChIKey is NYEZVINCEJVQNO-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H33NO3/c1-2-3-19-29(32)33-23-28(31)27(20-24-13-7-4-8-14-24)30(21-25-15-9-5-10-16-25)22-26-17-11-6-12-18-26/h3-19,27-28,31H,2,20-23H2,1H3/t27-,28-/m0/s1.
What are the key properties of [(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate?
[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate has a molecular weight of 443.59 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate is sourced from PubChem (CID 57354978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).