4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid

C13H18ClNO4 — CID 117464407

IUPAC4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid
SMILESCOc1cc(Cl)c(C)c(C(N)CCC(=O)O)c1OC
InChIInChI=1S/C13H18ClNO4/c1-7-8(14)6-10(18-2)13(19-3)12(7)9(15)4-5-11(16)17/h6,9H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyYUZDQQVOPFUAIN-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.53
Rot. Bonds6

About 4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid

4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid (PubChem CID 117464407) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid
PubChem CID117464407
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid
SMILESCOc1cc(Cl)c(C)c(C(N)CCC(=O)O)c1OC
InChIInChI=1S/C13H18ClNO4/c1-7-8(14)6-10(18-2)13(19-3)12(7)9(15)4-5-11(16)17/h6,9H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyYUZDQQVOPFUAIN-UHFFFAOYSA-N
XLogP2.53
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001
4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid
CID 117467969
4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
CID 117421706
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid
CID 117385782
4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 117361097
1-(5-chloro-2,3-dimethoxy-6-methylphenyl)ethanamine
CID 84693142
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid
CID 117496405
4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid
CID 117432164
4-amino-4-(4-chloro-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403327

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid (CID 117464407) is 4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid is COc1cc(Cl)c(C)c(C(N)CCC(=O)O)c1OC.
What is the InChIKey of 4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid?
The InChIKey is YUZDQQVOPFUAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-7-8(14)6-10(18-2)13(19-3)12(7)9(15)4-5-11(16)17/h6,9H,4-5,15H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid?
4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid has a molecular weight of 287.74 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid is sourced from PubChem (CID 117464407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).