methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate

C25H33NO5 — CID 134949511

IUPACmethyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate
SMILESC=CCC(OCC)(OCC)[C@@H](O)[C@H](NC(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C25H33NO5/c1-5-18-25(30-6-2,31-7-3)23(27)22(24(28)29-4)26-21(19-14-10-8-11-15-19)20-16-12-9-13-17-20/h5,8-17,21-23,26-27H,1,6-7,18H2,2-4H3/t22-,23-/m0/s1
InChIKeyYGEGSIYVCSHFLY-GOTSBHOMSA-N
MW427.54 g/mol
LogP3.61
Rot. Bonds13

About methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate

methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate (PubChem CID 134949511) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate
PubChem CID134949511
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Namemethyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate
SMILESC=CCC(OCC)(OCC)[C@@H](O)[C@H](NC(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C25H33NO5/c1-5-18-25(30-6-2,31-7-3)23(27)22(24(28)29-4)26-21(19-14-10-8-11-15-19)20-16-12-9-13-17-20/h5,8-17,21-23,26-27H,1,6-7,18H2,2-4H3/t22-,23-/m0/s1
InChIKeyYGEGSIYVCSHFLY-GOTSBHOMSA-N
XLogP3.61
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl (2R,3R)-2-(benzylamino)-3-hydroxybutanedioate
CID 12174486
ethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 15175413
(2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 134916428
methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate
CID 134949508
methyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate
CID 134949509
methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate
CID 134949510
methyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate
CID 134949512
methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate
CID 134966687
methyl (2S,3S,4R)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate
CID 134966763
methyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134966805
ethyl (2R,3S)-2-hydroxy-3-phenyl-3-[[(1S)-1-phenylethyl]amino]propanoate
CID 134990797
diethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate
CID 135068277

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate?
The IUPAC name of methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate (CID 134949511) is methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate.
What is the SMILES notation for methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate?
The canonical SMILES for methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate is C=CCC(OCC)(OCC)[C@@H](O)[C@H](NC(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate?
The InChIKey is YGEGSIYVCSHFLY-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H33NO5/c1-5-18-25(30-6-2,31-7-3)23(27)22(24(28)29-4)26-21(19-14-10-8-11-15-19)20-16-12-9-13-17-20/h5,8-17,21-23,26-27H,1,6-7,18H2,2-4H3/t22-,23-/m0/s1.
What are the key properties of methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate?
methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate has a molecular weight of 427.54 g/mol, XLogP of 3.61, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate is sourced from PubChem (CID 134949511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).