2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid

C10H12ClNO5 — CID 117408925

IUPAC2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid
SMILESCOc1cc(C(N)C(=O)O)c(O)c(Cl)c1OC
InChIInChI=1S/C10H12ClNO5/c1-16-5-3-4(7(12)10(14)15)8(13)6(11)9(5)17-2/h3,7,13H,12H2,1-2H3,(H,14,15)
InChIKeyDLLYZDDWVUJXHG-UHFFFAOYSA-N
MW261.66 g/mol
LogP1.15
Rot. Bonds4

About 2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid

2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid (PubChem CID 117408925) has the molecular formula C10H12ClNO5 and a molecular weight of 261.66 g/mol. Its IUPAC name is 2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid
PubChem CID117408925
Molecular FormulaC10H12ClNO5
Molecular Weight261.66 g/mol
Exact Mass261.04
IUPAC Name2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid
SMILESCOc1cc(C(N)C(=O)O)c(O)c(Cl)c1OC
InChIInChI=1S/C10H12ClNO5/c1-16-5-3-4(7(12)10(14)15)8(13)6(11)9(5)17-2/h3,7,13H,12H2,1-2H3,(H,14,15)
InChIKeyDLLYZDDWVUJXHG-UHFFFAOYSA-N
XLogP1.15
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 51.15
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

2-amino-2-(3-chloro-4,5-dimethoxy-2-methylphenyl)acetic acid
CID 117403292
(2S)-2-amino-2-(2-hydroxy-3,4-dimethoxyphenyl)acetic acid
CID 66513090
2-amino-2-(6-chloro-2,3,4-trimethoxyphenyl)acetic acid
CID 117441313
(2S)-2-amino-2-(2-hydroxy-3-methoxy-5-methylphenyl)acetic acid
CID 66512366
2-amino-2-(3-bromo-4,5-dimethoxy-2-methylphenyl)acetic acid
CID 117488962
2-amino-2-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)acetic acid
CID 77128761
2-amino-2-(4-chloro-3-hydroxy-2-methoxyphenyl)acetic acid
CID 117335291
2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
2-amino-2-(4-chloro-7-methoxy-1-benzofuran-5-yl)acetic acid
CID 117392007
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid
CID 117484375
2-amino-2-(5-tert-butyl-2,3-dimethoxyphenyl)acetic acid
CID 117421670
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117400418

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid?
The IUPAC name of 2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid (CID 117408925) is 2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid?
The canonical SMILES for 2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid is COc1cc(C(N)C(=O)O)c(O)c(Cl)c1OC.
What is the InChIKey of 2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid?
The InChIKey is DLLYZDDWVUJXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO5/c1-16-5-3-4(7(12)10(14)15)8(13)6(11)9(5)17-2/h3,7,13H,12H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid?
2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid has a molecular weight of 261.66 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid is sourced from PubChem (CID 117408925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).