ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate

C12H17NO3 — CID 167650197

IUPACethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate
SMILESCCOC(=O)[C@H](CO)Nc1ccc(C)cc1
InChIInChI=1S/C12H17NO3/c1-3-16-12(15)11(8-14)13-10-6-4-9(2)5-7-10/h4-7,11,13-14H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyQLRWACXBHVBYDE-NSHDSACASA-N
MW223.27 g/mol
LogP1.33
Rot. Bonds5

About ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate

ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate (PubChem CID 167650197) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate
PubChem CID167650197
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate
SMILESCCOC(=O)[C@H](CO)Nc1ccc(C)cc1
InChIInChI=1S/C12H17NO3/c1-3-16-12(15)11(8-14)13-10-6-4-9(2)5-7-10/h4-7,11,13-14H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyQLRWACXBHVBYDE-NSHDSACASA-N
XLogP1.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-fluoroanilino)-3-hydroxypropanoate
CID 104711228
ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate
CID 67365394
ethyl 2-(4-aminoanilino)butanoate
CID 154214416
ethyl 4-methyl-2-(4-methylanilino)-3-oxopentanoate
CID 150983092
ethyl 3-(4-methylanilino)hexanoate
CID 155464444
2-(4-methylanilino)butanehydrazide
CID 25219138
ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate
CID 162373666
ethyl 2-(4-methylanilino)-3-nitrobutanoate
CID 135044447
ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate
CID 175174475
diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 135030041
2-(4-methylanilino)butanediamide
CID 66427556
2-(4-methylanilino)heptanoic acid
CID 54889807

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate?
The IUPAC name of ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate (CID 167650197) is ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate.
What is the SMILES notation for ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate?
The canonical SMILES for ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate is CCOC(=O)[C@H](CO)Nc1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate?
The InChIKey is QLRWACXBHVBYDE-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-16-12(15)11(8-14)13-10-6-4-9(2)5-7-10/h4-7,11,13-14H,3,8H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate?
ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate has a molecular weight of 223.27 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate is sourced from PubChem (CID 167650197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).