methyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate

C28H31NO3 — CID 134918779

IUPACmethyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate
SMILESC=C(C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)OC
InChIInChI=1S/C28H31NO3/c1-22(28(31)32-2)18-27(30)26(19-23-12-6-3-7-13-23)29(20-24-14-8-4-9-15-24)21-25-16-10-5-11-17-25/h3-17,26-27,30H,1,18-21H2,2H3/t26-,27-/m0/s1
InChIKeyCESMIUBNOLMUHV-SVBPBHIXSA-N
MW429.56 g/mol
LogP4.78
Rot. Bonds11

About methyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate

methyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate (PubChem CID 134918779) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is methyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate
PubChem CID134918779
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Namemethyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate
SMILESC=C(C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)OC
InChIInChI=1S/C28H31NO3/c1-22(28(31)32-2)18-27(30)26(19-23-12-6-3-7-13-23)29(20-24-14-8-4-9-15-24)21-25-16-10-5-11-17-25/h3-17,26-27,30H,1,18-21H2,2H3/t26-,27-/m0/s1
InChIKeyCESMIUBNOLMUHV-SVBPBHIXSA-N
XLogP4.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.78
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

methyl (4R,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate
CID 11122855
(3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one
CID 11154243
(3R)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one
CID 11384471
methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 13949679
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 13949681
2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate
CID 122366153
(5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one
CID 134919073
Propan-2-yl 2-(1-benzyl-5-hydroxy-5-methyl-2-phenylpiperidin-4-yl)acetate
CID 122174371
Pentanoic acid, 4-(dibenzylamino)-3-hydroxy-5-phenyl-, ethyl ester
CID 563904
tert-butyl (4S,5S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 10959952
(5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]oxolan-2-one
CID 11625186
(5S)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]oxolan-2-one
CID 11760826

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate?
The IUPAC name of methyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate (CID 134918779) is methyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate.
What is the SMILES notation for methyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate?
The canonical SMILES for methyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate is C=C(C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate?
The InChIKey is CESMIUBNOLMUHV-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H31NO3/c1-22(28(31)32-2)18-27(30)26(19-23-12-6-3-7-13-23)29(20-24-14-8-4-9-15-24)21-25-16-10-5-11-17-25/h3-17,26-27,30H,1,18-21H2,2H3/t26-,27-/m0/s1.
What are the key properties of methyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate?
methyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate has a molecular weight of 429.56 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate is sourced from PubChem (CID 134918779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).