3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid

C13H16ClNO4 — CID 117460212

IUPAC3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid
SMILESCC(=O)Nc1c(O)ccc(Cl)c1C(C)(C)CC(=O)O
InChIInChI=1S/C13H16ClNO4/c1-7(16)15-12-9(17)5-4-8(14)11(12)13(2,3)6-10(18)19/h4-5,17H,6H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyWNWWJGZXNVIWDO-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.76
Rot. Bonds4

About 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid

3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid (PubChem CID 117460212) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid
PubChem CID117460212
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid
SMILESCC(=O)Nc1c(O)ccc(Cl)c1C(C)(C)CC(=O)O
InChIInChI=1S/C13H16ClNO4/c1-7(16)15-12-9(17)5-4-8(14)11(12)13(2,3)6-10(18)19/h4-5,17H,6H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyWNWWJGZXNVIWDO-UHFFFAOYSA-N
XLogP2.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117332086
(2-acetamido-6-chloro-3-hydroxyphenyl)methanesulfonyl chloride
CID 117479727
3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid
CID 117494264
3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid
CID 117479334
3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid
CID 117494159
methyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate
CID 117436897
N-[2-(3-aminopropyl)-3-chloro-6-hydroxyphenyl]acetamide
CID 117358835
3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117395339
N-[2-[1-(aminomethyl)cyclopropyl]-3-chloro-6-hydroxyphenyl]acetamide
CID 117389843
3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid
CID 59163131
3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid
CID 117373977
N-[2-(2-aminopropan-2-yl)-6-hydroxyphenyl]acetamide
CID 117297770

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid (CID 117460212) is 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid is CC(=O)Nc1c(O)ccc(Cl)c1C(C)(C)CC(=O)O.
What is the InChIKey of 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid?
The InChIKey is WNWWJGZXNVIWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-7(16)15-12-9(17)5-4-8(14)11(12)13(2,3)6-10(18)19/h4-5,17H,6H2,1-3H3,(H,15,16)(H,18,19).
What are the key properties of 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid?
3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117460212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).