2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid

C18H23NO3 — CID 145152372

IUPAC2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid
SMILESCC1=CCCC(C)=C1COc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C18H23NO3/c1-12-4-3-5-13(2)16(12)11-22-15-8-6-14(7-9-15)10-17(19)18(20)21/h4,6-9,17H,3,5,10-11,19H2,1-2H3,(H,20,21)
InChIKeyBOQNASRVSPPTLK-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.08
Rot. Bonds6

About 2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid

2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid (PubChem CID 145152372) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid
PubChem CID145152372
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid
SMILESCC1=CCCC(C)=C1COc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C18H23NO3/c1-12-4-3-5-13(2)16(12)11-22-15-8-6-14(7-9-15)10-17(19)18(20)21/h4,6-9,17H,3,5,10-11,19H2,1-2H3,(H,20,21)
InChIKeyBOQNASRVSPPTLK-UHFFFAOYSA-N
XLogP3.08
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid
CID 144552252
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid
CID 143493409
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
CID 118157791
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
(2R)-2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 56777094
CID 88967264
CID 88967264
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid (CID 145152372) is 2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid is CC1=CCCC(C)=C1COc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid?
The InChIKey is BOQNASRVSPPTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12-4-3-5-13(2)16(12)11-22-15-8-6-14(7-9-15)10-17(19)18(20)21/h4,6-9,17H,3,5,10-11,19H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid?
2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid has a molecular weight of 301.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[(2,6-dimethylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 145152372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).