ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate

C19H21NO4 — CID 102585176

IUPACethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)C(CNC(=O)c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-2-24-19(23)16(17(21)14-9-5-3-6-10-14)13-20-18(22)15-11-7-4-8-12-15/h3-12,16-17,21H,2,13H2,1H3,(H,20,22)/t16?,17-/m1/s1
InChIKeySWGJBGURCZDYNU-ZYMOGRSISA-N
MW327.38 g/mol
LogP2.33
Rot. Bonds7

About ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate

ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate (PubChem CID 102585176) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate
PubChem CID102585176
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)C(CNC(=O)c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-2-24-19(23)16(17(21)14-9-5-3-6-10-14)13-20-18(22)15-11-7-4-8-12-15/h3-12,16-17,21H,2,13H2,1H3,(H,20,22)/t16?,17-/m1/s1
InChIKeySWGJBGURCZDYNU-ZYMOGRSISA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate
CID 156788640
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
(2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 175172319
N-[(2S,3R)-2-(hydrazinecarbonyl)-3-hydroxybutyl]benzamide
CID 11149400
N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 6542363
methyl (2R)-3-benzamido-2-hydroxypropanoate
CID 100946416
ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate
CID 134956272
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
N-(2-phenylhexyl)benzamide
CID 59942443
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate (CID 102585176) is ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate is CCOC(=O)C(CNC(=O)c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate?
The InChIKey is SWGJBGURCZDYNU-ZYMOGRSISA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-24-19(23)16(17(21)14-9-5-3-6-10-14)13-20-18(22)15-11-7-4-8-12-15/h3-12,16-17,21H,2,13H2,1H3,(H,20,22)/t16?,17-/m1/s1.
What are the key properties of ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate?
ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate has a molecular weight of 327.38 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 102585176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).