4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid

C12H16ClNO5 — CID 117467969

IUPAC4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid
SMILESCOc1cc(O)c(C(N)CCC(=O)O)c(Cl)c1OC
InChIInChI=1S/C12H16ClNO5/c1-18-8-5-7(15)10(11(13)12(8)19-2)6(14)3-4-9(16)17/h5-6,15H,3-4,14H2,1-2H3,(H,16,17)
InChIKeyBGVUCERJHDMFFN-UHFFFAOYSA-N
MW289.71 g/mol
LogP1.93
Rot. Bonds6

About 4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid

4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid (PubChem CID 117467969) has the molecular formula C12H16ClNO5 and a molecular weight of 289.71 g/mol. Its IUPAC name is 4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid
PubChem CID117467969
Molecular FormulaC12H16ClNO5
Molecular Weight289.71 g/mol
Exact Mass289.07
IUPAC Name4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid
SMILESCOc1cc(O)c(C(N)CCC(=O)O)c(Cl)c1OC
InChIInChI=1S/C12H16ClNO5/c1-18-8-5-7(15)10(11(13)12(8)19-2)6(14)3-4-9(16)17/h5-6,15H,3-4,14H2,1-2H3,(H,16,17)
InChIKeyBGVUCERJHDMFFN-UHFFFAOYSA-N
XLogP1.93
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid
CID 117464407
3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
CID 117467974
3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002
4-amino-4-(4-chloro-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403327
4-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332
2-(1-aminopropan-2-yl)-3-chloro-4,5-dimethoxyphenol
CID 117366706
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117406006
4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 117361097
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid (CID 117467969) is 4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid is COc1cc(O)c(C(N)CCC(=O)O)c(Cl)c1OC.
What is the InChIKey of 4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid?
The InChIKey is BGVUCERJHDMFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5/c1-18-8-5-7(15)10(11(13)12(8)19-2)6(14)3-4-9(16)17/h5-6,15H,3-4,14H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid?
4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid has a molecular weight of 289.71 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid is sourced from PubChem (CID 117467969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).