4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid

C13H16ClNO5 — CID 66003114

IUPAC4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)COc1cccc(Cl)c1)CC(=O)O
InChIInChI=1S/C13H16ClNO5/c1-13(19,6-12(17)18)8-15-11(16)7-20-10-4-2-3-9(14)5-10/h2-5,19H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyDQJHLIYULHEKSM-UHFFFAOYSA-N
MW301.73 g/mol
LogP1.06
Rot. Bonds7

About 4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid

4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66003114) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66003114
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Name4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)COc1cccc(Cl)c1)CC(=O)O
InChIInChI=1S/C13H16ClNO5/c1-13(19,6-12(17)18)8-15-11(16)7-20-10-4-2-3-9(14)5-10/h2-5,19H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyDQJHLIYULHEKSM-UHFFFAOYSA-N
XLogP1.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid
CID 66003112
3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 66001139
N-butyl-2-(3-chlorophenoxy)acetamide
CID 19168596
2-(3-chlorophenoxy)-N-propylacetamide
CID 47001598
2-(3-chlorophenoxy)-N-hexylacetamide
CID 19168602
N-(2-hydroxy-2-methylbutyl)-2-phenoxyacetamide
CID 65114465
N-(2,3-dihydroxy-2-methylpropyl)-2-phenoxyacetamide
CID 66169825
2-(3-chlorophenoxy)-N-[(3-chlorophenyl)methyl]acetamide
CID 2632938
2-[[2-(3-chlorophenoxy)acetyl]amino]-N,N-dimethylacetamide
CID 9013268
4-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003499
2-(3-chlorophenoxy)-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115701670
4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66001714

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid (CID 66003114) is 4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)COc1cccc(Cl)c1)CC(=O)O.
What is the InChIKey of 4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is DQJHLIYULHEKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5/c1-13(19,6-12(17)18)8-15-11(16)7-20-10-4-2-3-9(14)5-10/h2-5,19H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 301.73 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66003114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).