ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate

C19H21NO4 — CID 163362380

IUPACethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](NC(=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C19H21NO4/c1-3-24-19(23)17(21)16(14-11-9-13(2)10-12-14)20-18(22)15-7-5-4-6-8-15/h4-12,16-17,21H,3H2,1-2H3,(H,20,22)/t16-,17-/m0/s1
InChIKeyPQNXYBHOYUPSCV-IRXDYDNUSA-N
MW327.38 g/mol
LogP2.39
Rot. Bonds6

About ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate

ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate (PubChem CID 163362380) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate
PubChem CID163362380
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](NC(=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C19H21NO4/c1-3-24-19(23)17(21)16(14-11-9-13(2)10-12-14)20-18(22)15-7-5-4-6-8-15/h4-12,16-17,21H,3H2,1-2H3,(H,20,22)/t16-,17-/m0/s1
InChIKeyPQNXYBHOYUPSCV-IRXDYDNUSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-hydroxy-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 175230442
ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 163362371
ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate
CID 163362379
ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 90141045
benzyl (2R)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 102178448
ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
CID 101189884
ethyl 2-[(4-methylbenzoyl)amino]-4,4-diphenylbutanoate
CID 175573876
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
N-(2-hydroxy-3-oxo-1-phenylbutyl)benzamide
CID 71218694
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
4-methyl-N-[(1S)-2-methyl-1-phenylpropyl]benzamide
CID 9050629
ethyl 2-benzamido-4-methylpentanoate
CID 12773376

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate?
The IUPAC name of ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate (CID 163362380) is ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate.
What is the SMILES notation for ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate?
The canonical SMILES for ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate is CCOC(=O)[C@@H](O)[C@@H](NC(=O)c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate?
The InChIKey is PQNXYBHOYUPSCV-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-24-19(23)17(21)16(14-11-9-13(2)10-12-14)20-18(22)15-7-5-4-6-8-15/h4-12,16-17,21H,3H2,1-2H3,(H,20,22)/t16-,17-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate?
ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate has a molecular weight of 327.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 163362380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).