3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid

C11H12N2O4 — CID 117344384

IUPAC3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid
SMILESCOc1cc(C(CN)C(=O)O)cc(C#N)c1O
InChIInChI=1S/C11H12N2O4/c1-17-9-3-6(8(5-13)11(15)16)2-7(4-12)10(9)14/h2-3,8,14H,5,13H2,1H3,(H,15,16)
InChIKeySJMMXMVJXDCVLL-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.40
Rot. Bonds4

About 3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid

3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid (PubChem CID 117344384) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid
PubChem CID117344384
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid
SMILESCOc1cc(C(CN)C(=O)O)cc(C#N)c1O
InChIInChI=1S/C11H12N2O4/c1-17-9-3-6(8(5-13)11(15)16)2-7(4-12)10(9)14/h2-3,8,14H,5,13H2,1H3,(H,15,16)
InChIKeySJMMXMVJXDCVLL-UHFFFAOYSA-N
XLogP0.40
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-aminoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 117294522
3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117319642
3-amino-2-(3-fluoro-5-methoxy-4-methylphenyl)propanoic acid
CID 115005903
3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid
CID 117390534
5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile
CID 117277708
2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid
CID 117295414
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid
CID 117486261
3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117390839
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid (CID 117344384) is 3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid is COc1cc(C(CN)C(=O)O)cc(C#N)c1O.
What is the InChIKey of 3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid?
The InChIKey is SJMMXMVJXDCVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-17-9-3-6(8(5-13)11(15)16)2-7(4-12)10(9)14/h2-3,8,14H,5,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid?
3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid has a molecular weight of 236.23 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117344384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).