4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid

C13H19NO4 — CID 117385782

IUPAC4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid
SMILESCOc1ccc(OC)c(C(N)CCC(=O)O)c1C
InChIInChI=1S/C13H19NO4/c1-8-10(17-2)5-6-11(18-3)13(8)9(14)4-7-12(15)16/h5-6,9H,4,7,14H2,1-3H3,(H,15,16)
InChIKeyPWVMGCVNWQNTFS-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.88
Rot. Bonds6

About 4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid

4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid (PubChem CID 117385782) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid
PubChem CID117385782
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid
SMILESCOc1ccc(OC)c(C(N)CCC(=O)O)c1C
InChIInChI=1S/C13H19NO4/c1-8-10(17-2)5-6-11(18-3)13(8)9(14)4-7-12(15)16/h5-6,9H,4,7,14H2,1-3H3,(H,15,16)
InChIKeyPWVMGCVNWQNTFS-UHFFFAOYSA-N
XLogP1.88
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid
CID 117455404
4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid
CID 117464771
4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 117361097
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid
CID 117464407
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
CID 117421706
4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid
CID 117459732
4-amino-4-(3-fluoro-5-methoxy-4-methylphenyl)butanoic acid
CID 115006091
4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
CID 117412985

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid (CID 117385782) is 4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid is COc1ccc(OC)c(C(N)CCC(=O)O)c1C.
What is the InChIKey of 4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid?
The InChIKey is PWVMGCVNWQNTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8-10(17-2)5-6-11(18-3)13(8)9(14)4-7-12(15)16/h5-6,9H,4,7,14H2,1-3H3,(H,15,16).
What are the key properties of 4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid?
4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid is sourced from PubChem (CID 117385782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).