ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate

C12H17NO3 — CID 174422298

IUPACethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate
SMILESCCOC(=O)C[C@H](C)c1cccc(O)c1N
InChIInChI=1S/C12H17NO3/c1-3-16-11(15)7-8(2)9-5-4-6-10(14)12(9)13/h4-6,8,14H,3,7,13H2,1-2H3/t8-/m0/s1
InChIKeyAVFSRHXZIKIDNL-QMMMGPOBSA-N
MW223.27 g/mol
LogP2.03
Rot. Bonds4

About ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate

ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate (PubChem CID 174422298) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate
PubChem CID174422298
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate
SMILESCCOC(=O)C[C@H](C)c1cccc(O)c1N
InChIInChI=1S/C12H17NO3/c1-3-16-11(15)7-8(2)9-5-4-6-10(14)12(9)13/h4-6,8,14H,3,7,13H2,1-2H3/t8-/m0/s1
InChIKeyAVFSRHXZIKIDNL-QMMMGPOBSA-N
XLogP2.03
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-bromophenyl)butanoate
CID 21217383
ethyl 3-hydroxy-3-(2-hydroxyphenyl)propanoate
CID 11183417
ethyl 3-(2,6-dichlorophenyl)butanoate
CID 145081083
ethyl (3R)-3-(2-hydroxyphenyl)pentanoate
CID 134944349
chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate
CID 142920722
ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171212314
ethyl 2-(2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 10198230
ethyl 2-hydroxy-2-(3-hydroxy-2-methylphenyl)acetate
CID 117300125
ethyl 2,6-di(butan-2-yl)benzoate
CID 166060027
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
benzene-1,2-diol;diethyl 2-methylpropanedioate
CID 174542693
ethyl 2-[[(1R)-1-(2-methoxyphenyl)ethyl]-methylamino]acetate
CID 94157373

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate?
The IUPAC name of ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate (CID 174422298) is ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate.
What is the SMILES notation for ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate?
The canonical SMILES for ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate is CCOC(=O)C[C@H](C)c1cccc(O)c1N.
What is the InChIKey of ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate?
The InChIKey is AVFSRHXZIKIDNL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-16-11(15)7-8(2)9-5-4-6-10(14)12(9)13/h4-6,8,14H,3,7,13H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate?
ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate has a molecular weight of 223.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate is sourced from PubChem (CID 174422298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).