2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid

C12H17NO4 — CID 175320516

IUPAC2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid
SMILESCOc1c(CCC(N)C(=O)O)ccc(O)c1C
InChIInChI=1S/C12H17NO4/c1-7-10(14)6-4-8(11(7)17-2)3-5-9(13)12(15)16/h4,6,9,14H,3,5,13H2,1-2H3,(H,15,16)
InChIKeyDDESVUPYTACTQS-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.05
Rot. Bonds5

About 2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid

2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid (PubChem CID 175320516) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid
PubChem CID175320516
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid
SMILESCOc1c(CCC(N)C(=O)O)ccc(O)c1C
InChIInChI=1S/C12H17NO4/c1-7-10(14)6-4-8(11(7)17-2)3-5-9(13)12(15)16/h4,6,9,14H,3,5,13H2,1-2H3,(H,15,16)
InChIKeyDDESVUPYTACTQS-UHFFFAOYSA-N
XLogP1.05
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
(2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid
CID 68733160
(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
CID 72791619
(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 94767216
2-amino-4-(1H-indol-4-yl)butanoic acid
CID 69406659
2-amino-3-(3-hydroxy-2-methylphenyl)propanoic acid
CID 55269104
(2R)-2-amino-4-(2-chloro-4-hydroxyphenyl)butanoic acid
CID 174797793
2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701184
2-amino-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117385942
2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid
CID 117403271
(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
CID 140978088

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid?
The IUPAC name of 2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid (CID 175320516) is 2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid.
What is the SMILES notation for 2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid?
The canonical SMILES for 2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid is COc1c(CCC(N)C(=O)O)ccc(O)c1C.
What is the InChIKey of 2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid?
The InChIKey is DDESVUPYTACTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-7-10(14)6-4-8(11(7)17-2)3-5-9(13)12(15)16/h4,6,9,14H,3,5,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid?
2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid is sourced from PubChem (CID 175320516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).