ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate

C13H19NO5 — CID 2723594

IUPACethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.O
InChIInChI=1S/C13H17NO4.H2O/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10;/h4-7,12,16H,3,8H2,1-2H3,(H,14,15);1H2/t12-;/m0./s1
InChIKeyYWAVLHZJMWEYTA-YDALLXLXSA-N
MW269.30 g/mol
LogP0.18
Rot. Bonds5

About ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate

ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate (PubChem CID 2723594) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
PubChem CID2723594
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Nameethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.O
InChIInChI=1S/C13H17NO4.H2O/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10;/h4-7,12,16H,3,8H2,1-2H3,(H,14,15);1H2/t12-;/m0./s1
InChIKeyYWAVLHZJMWEYTA-YDALLXLXSA-N
XLogP0.18
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
CID 6426993
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate
CID 14701760
ethyl 2-acetamido-3-(4-cyanophenyl)propanoate
CID 10869023
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl (2S)-2-[[2-(4-hydroxyphenoxy)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 70496078
ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 7073375
(3S)-3-amino-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635998
butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 541920

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate?
The IUPAC name of ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate (CID 2723594) is ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate.
What is the SMILES notation for ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate?
The canonical SMILES for ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate is CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.O.
What is the InChIKey of ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate?
The InChIKey is YWAVLHZJMWEYTA-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17NO4.H2O/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10;/h4-7,12,16H,3,8H2,1-2H3,(H,14,15);1H2/t12-;/m0./s1.
What are the key properties of ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate?
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate has a molecular weight of 269.30 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate is sourced from PubChem (CID 2723594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).