ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate

C20H23NO5 — CID 90141045

IUPACethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@@H](O)C(NC(=O)OCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C20H23NO5/c1-3-25-19(23)18(22)17(16-11-9-14(2)10-12-16)21-20(24)26-13-15-7-5-4-6-8-15/h4-12,17-18,22H,3,13H2,1-2H3,(H,21,24)/t17?,18-/m0/s1
InChIKeyRHZWQXHEMVGLDD-ZVAWYAOSSA-N
MW357.41 g/mol
LogP2.89
Rot. Bonds7

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

ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate (PubChem CID 90141045) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
PubChem CID90141045
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Nameethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@@H](O)C(NC(=O)OCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C20H23NO5/c1-3-25-19(23)18(22)17(16-11-9-14(2)10-12-16)21-20(24)26-13-15-7-5-4-6-8-15/h4-12,17-18,22H,3,13H2,1-2H3,(H,21,24)/t17?,18-/m0/s1
InChIKeyRHZWQXHEMVGLDD-ZVAWYAOSSA-N
XLogP2.89
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
methyl (3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 22865507
methyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15837581
benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate
CID 59510772
ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate
CID 163362380
(2R,3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 15839659
ethyl 2-hydroxy-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 175230442
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
CID 101189884
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate
CID 102252786
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate (CID 90141045) is ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)[C@@H](O)C(NC(=O)OCc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is RHZWQXHEMVGLDD-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H23NO5/c1-3-25-19(23)18(22)17(16-11-9-14(2)10-12-16)21-20(24)26-13-15-7-5-4-6-8-15/h4-12,17-18,22H,3,13H2,1-2H3,(H,21,24)/t17?,18-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate?
ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 357.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 90141045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).