ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate

C13H17NO4 — CID 54333119

IUPACethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(O)c(C(C)=O)c1
InChIInChI=1S/C13H17NO4/c1-3-18-13(17)11(14)7-9-4-5-12(16)10(6-9)8(2)15/h4-6,11,16H,3,7,14H2,1-2H3/t11-/m0/s1
InChIKeySZSJWHNYBSNRSZ-NSHDSACASA-N
MW251.28 g/mol
LogP1.03
Rot. Bonds5

About ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate

ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate (PubChem CID 54333119) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate
PubChem CID54333119
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(O)c(C(C)=O)c1
InChIInChI=1S/C13H17NO4/c1-3-18-13(17)11(14)7-9-4-5-12(16)10(6-9)8(2)15/h4-6,11,16H,3,7,14H2,1-2H3/t11-/m0/s1
InChIKeySZSJWHNYBSNRSZ-NSHDSACASA-N
XLogP1.03
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
ethyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate
CID 54017853
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 44814688
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 63684327
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate
CID 5109385
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate
CID 166028486

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate?
The IUPAC name of ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate (CID 54333119) is ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate.
What is the SMILES notation for ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate?
The canonical SMILES for ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate is CCOC(=O)[C@@H](N)Cc1ccc(O)c(C(C)=O)c1.
What is the InChIKey of ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate?
The InChIKey is SZSJWHNYBSNRSZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-18-13(17)11(14)7-9-4-5-12(16)10(6-9)8(2)15/h4-6,11,16H,3,7,14H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate?
ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate has a molecular weight of 251.28 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate is sourced from PubChem (CID 54333119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).