3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid

C11H12N2O3 — CID 84787331

IUPAC3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(N)CC(=O)O)cc1C#N
InChIInChI=1S/C11H12N2O3/c1-16-10-3-2-7(4-8(10)6-12)9(13)5-11(14)15/h2-4,9H,5,13H2,1H3,(H,14,15)
InChIKeyIEVRSYBDUYVMNB-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.04
Rot. Bonds4

About 3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid

3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid (PubChem CID 84787331) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid
PubChem CID84787331
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(N)CC(=O)O)cc1C#N
InChIInChI=1S/C11H12N2O3/c1-16-10-3-2-7(4-8(10)6-12)9(13)5-11(14)15/h2-4,9H,5,13H2,1H3,(H,14,15)
InChIKeyIEVRSYBDUYVMNB-UHFFFAOYSA-N
XLogP1.04
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 162344286
4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899660
(3S)-3-amino-3-(4-methoxy-3-phenylphenyl)propanoic acid
CID 135366641
3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
CID 25219626
2-methoxy-5-pentan-3-ylbenzonitrile
CID 117291789
methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate
CID 170906245
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
(3S)-3-amino-3-[2-(3,4-dimethoxyphenyl)pyrimidin-5-yl]propanoic acid
CID 40801420
5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171881743
(3S)-3-amino-3-[3-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 135366920

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid (CID 84787331) is 3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid is COc1ccc(C(N)CC(=O)O)cc1C#N.
What is the InChIKey of 3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid?
The InChIKey is IEVRSYBDUYVMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-16-10-3-2-7(4-8(10)6-12)9(13)5-11(14)15/h2-4,9H,5,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid?
3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid has a molecular weight of 220.23 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 84787331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).