2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid

C15H21NO4 — CID 117447869

IUPAC2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
SMILESCOc1cc(CC(N)C(=O)O)c(OC)c2c1CCCC2
InChIInChI=1S/C15H21NO4/c1-19-13-8-9(7-12(16)15(17)18)14(20-2)11-6-4-3-5-10(11)13/h8,12H,3-7,16H2,1-2H3,(H,17,18)
InChIKeyNYEOGJCZLZBQCB-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.54
Rot. Bonds5

About 2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid

2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid (PubChem CID 117447869) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
PubChem CID117447869
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
SMILESCOc1cc(CC(N)C(=O)O)c(OC)c2c1CCCC2
InChIInChI=1S/C15H21NO4/c1-19-13-8-9(7-12(16)15(17)18)14(20-2)11-6-4-3-5-10(11)13/h8,12H,3-7,16H2,1-2H3,(H,17,18)
InChIKeyNYEOGJCZLZBQCB-UHFFFAOYSA-N
XLogP1.54
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117456121
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid
CID 117385929
3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid
CID 117472164
2-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117415319
2-amino-3-(2-hydroxy-5-methoxy-4-methylphenyl)propanoic acid
CID 117323060
(4,7-dimethoxy-2,3-dihydro-1H-inden-5-yl)methanol
CID 84676076
2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421669
(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
2-amino-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117385942
2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid
CID 117451563
2-(1-fluoro-4-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid
CID 117348841

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid (CID 117447869) is 2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid is COc1cc(CC(N)C(=O)O)c(OC)c2c1CCCC2.
What is the InChIKey of 2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The InChIKey is NYEOGJCZLZBQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-19-13-8-9(7-12(16)15(17)18)14(20-2)11-6-4-3-5-10(11)13/h8,12H,3-7,16H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 117447869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).