3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid

C13H18N2O5 — CID 106108909

IUPAC3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-20-11(13(18)19)7-15-12(17)10(14)6-8-2-4-9(16)5-3-8/h2-5,10-11,16H,6-7,14H2,1H3,(H,15,17)(H,18,19)/t10-,11?/m0/s1
InChIKeyZTUOUDYFGJEVKN-VUWPPUDQSA-N
MW282.30 g/mol
LogP-0.52
Rot. Bonds7

About 3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid

3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid (PubChem CID 106108909) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid
PubChem CID106108909
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-20-11(13(18)19)7-15-12(17)10(14)6-8-2-4-9(16)5-3-8/h2-5,10-11,16H,6-7,14H2,1H3,(H,15,17)(H,18,19)/t10-,11?/m0/s1
InChIKeyZTUOUDYFGJEVKN-VUWPPUDQSA-N
XLogP-0.52
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methoxybutanoic acid
CID 103157035
2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid
CID 65224541
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
(2R)-2-amino-N-(2,3-dimethylbutyl)-3-(4-hydroxyphenyl)propanamide
CID 104905233
3-(4-hydroxyphenyl)-2-methoxypropanoic acid;N-methylmethanamine
CID 173177710
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-(4-hydroxyphenyl)propanoic acid;methoxymethanol
CID 70443356
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide
CID 104861427
5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 104905456

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid (CID 106108909) is 3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid is COC(CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid?
The InChIKey is ZTUOUDYFGJEVKN-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-20-11(13(18)19)7-15-12(17)10(14)6-8-2-4-9(16)5-3-8/h2-5,10-11,16H,6-7,14H2,1H3,(H,15,17)(H,18,19)/t10-,11?/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid?
3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.52, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106108909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).