ethyl (2S)-2-(N-acetyl-4-ethoxyanilino)propanoate

C15H21NO4 — CID 71304548

IUPACethyl (2S)-2-(N-acetyl-4-ethoxyanilino)propanoate
SMILESCCOC(=O)[C@H](C)N(C(C)=O)c1ccc(OCC)cc1
InChIInChI=1S/C15H21NO4/c1-5-19-14-9-7-13(8-10-14)16(12(4)17)11(3)15(18)20-6-2/h7-11H,5-6H2,1-4H3/t11-/m0/s1
InChIKeyYSKJFGHTNITOSU-NSHDSACASA-N
MW279.34 g/mol
LogP2.39
Rot. Bonds6

About ethyl (2S)-2-(N-acetyl-4-ethoxyanilino)propanoate

ethyl (2S)-2-(N-acetyl-4-ethoxyanilino)propanoate (PubChem CID 71304548) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl (2S)-2-(N-acetyl-4-ethoxyanilino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(N-acetyl-4-ethoxyanilino)propanoate
PubChem CID71304548
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl (2S)-2-(N-acetyl-4-ethoxyanilino)propanoate
SMILESCCOC(=O)[C@H](C)N(C(C)=O)c1ccc(OCC)cc1
InChIInChI=1S/C15H21NO4/c1-5-19-14-9-7-13(8-10-14)16(12(4)17)11(3)15(18)20-6-2/h7-11H,5-6H2,1-4H3/t11-/m0/s1
InChIKeyYSKJFGHTNITOSU-NSHDSACASA-N
XLogP2.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[N-acetyl-3-(dimethylamino)anilino]propanoate
CID 174372442
2-(diethylamino)ethyl (2S)-2-(N-benzoyl-4-ethoxyanilino)propanoate
CID 6100743
ethyl 2-(4-ethoxyphenyl)propanoate
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2-bromo-N-(4-ethoxyphenyl)-N-methylpropanamide
CID 11460343
ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate
CID 155594219
N-(4-ethoxyphenyl)ethanesulfonohydrazide
CID 21126675
N-[(2R)-1-amino-1-oxopropan-2-yl]-4-ethoxy-N-methylbenzamide
CID 86783260
2-(4-ethoxy-N-ethylsulfonylanilino)acetamide
CID 50893065
N-(4-ethoxyphenyl)-N-methyl-3-pyrrol-1-ylbutanamide
CID 71930249
1-(4-ethoxyphenyl)ethylidenehydrazine
CID 937394
2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid
CID 115250265
2-(N-acetyl-4-ethoxyanilino)ethyl-dimethylazanium chloride
CID 110173917

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(N-acetyl-4-ethoxyanilino)propanoate?
The IUPAC name of ethyl (2S)-2-(N-acetyl-4-ethoxyanilino)propanoate (CID 71304548) is ethyl (2S)-2-(N-acetyl-4-ethoxyanilino)propanoate.
What is the SMILES notation for ethyl (2S)-2-(N-acetyl-4-ethoxyanilino)propanoate?
The canonical SMILES for ethyl (2S)-2-(N-acetyl-4-ethoxyanilino)propanoate is CCOC(=O)[C@H](C)N(C(C)=O)c1ccc(OCC)cc1.
What is the InChIKey of ethyl (2S)-2-(N-acetyl-4-ethoxyanilino)propanoate?
The InChIKey is YSKJFGHTNITOSU-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-19-14-9-7-13(8-10-14)16(12(4)17)11(3)15(18)20-6-2/h7-11H,5-6H2,1-4H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-(N-acetyl-4-ethoxyanilino)propanoate?
ethyl (2S)-2-(N-acetyl-4-ethoxyanilino)propanoate has a molecular weight of 279.34 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(N-acetyl-4-ethoxyanilino)propanoate is sourced from PubChem (CID 71304548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).