ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate

C18H21NO3 — CID 102168134

IUPACethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@@](C)(O)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-3-22-17(20)18(2,21)16(14-10-6-4-7-11-14)19-15-12-8-5-9-13-15/h4-13,16,19,21H,3H2,1-2H3/t16-,18+/m1/s1
InChIKeyAQIMCPYPHVDUBZ-AEFFLSMTSA-N
MW299.37 g/mol
LogP3.15
Rot. Bonds6

About ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate

ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate (PubChem CID 102168134) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate
PubChem CID102168134
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Nameethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@@](C)(O)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-3-22-17(20)18(2,21)16(14-10-6-4-7-11-14)19-15-12-8-5-9-13-15/h4-13,16,19,21H,3H2,1-2H3/t16-,18+/m1/s1
InChIKeyAQIMCPYPHVDUBZ-AEFFLSMTSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 139665562
ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate
CID 44551267
ethyl 2-hydroxy-2-methyl-3-phenylpent-4-enoate
CID 11107268
carbon monoxide;chromium;ethyl 3-anilino-3-(2-methoxyphenyl)-2,2-dimethylpropanoate
CID 11762347
N-[(1R)-2,2-dimethyl-1-phenylpropyl]aniline
CID 66545590
N-(2,2-dimethyl-1-phenylpropyl)aniline
CID 11402191
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
ethyl 2-methyl-2-(phenylcarbamoyl)butanoate
CID 142008434
ethyl 2-[(R)-anilino(phenyl)methyl]prop-2-enoate
CID 102132707
ethyl (3S)-3-anilinopentanoate
CID 101375253
diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate
CID 57350685
ethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate
CID 11245196

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate (CID 102168134) is ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate is CCOC(=O)[C@@](C)(O)[C@H](Nc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate?
The InChIKey is AQIMCPYPHVDUBZ-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H21NO3/c1-3-22-17(20)18(2,21)16(14-10-6-4-7-11-14)19-15-12-8-5-9-13-15/h4-13,16,19,21H,3H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate?
ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate has a molecular weight of 299.37 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 102168134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).