2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid

C16H23NO4 — CID 82810097

IUPAC2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
SMILESCCCC(C)NC(=O)C(C)Oc1cccc(C(=O)O)c1C
InChIInChI=1S/C16H23NO4/c1-5-7-10(2)17-15(18)12(4)21-14-9-6-8-13(11(14)3)16(19)20/h6,8-10,12H,5,7H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyHZUWWPWMDMCMMQ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.77
Rot. Bonds7

About 2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid

2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid (PubChem CID 82810097) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
PubChem CID82810097
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
SMILESCCCC(C)NC(=O)C(C)Oc1cccc(C(=O)O)c1C
InChIInChI=1S/C16H23NO4/c1-5-7-10(2)17-15(18)12(4)21-14-9-6-8-13(11(14)3)16(19)20/h6,8-10,12H,5,7H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyHZUWWPWMDMCMMQ-UHFFFAOYSA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 82826497
2-(2-acetylphenoxy)-N-pentan-2-ylpropanamide
CID 43115628
4-fluoro-2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 107014203
(2R)-2-(2-ethylphenoxy)-N-[(2S)-pentan-2-yl]propanamide
CID 92684665
(2S)-2-(2-ethylphenoxy)-N-[(2R)-pentan-2-yl]propanamide
CID 92684666
2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 107671023
3-butan-2-yloxy-2-methylbenzoic acid
CID 69219357
2-[2-(ethylaminomethyl)phenoxy]-N-pentan-2-ylpropanamide
CID 43277213
2-(2-amino-3-methylphenoxy)-N-butan-2-ylpropanamide
CID 43381867
(2S)-N-[(2S)-butan-2-yl]-2-(2-ethylphenoxy)propanamide
CID 92676181
(2S)-2-(3-methoxyphenoxy)-N-[(2S)-pentan-2-yl]propanamide
CID 99953946
2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid
CID 107014270

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid?
The IUPAC name of 2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid (CID 82810097) is 2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid is CCCC(C)NC(=O)C(C)Oc1cccc(C(=O)O)c1C.
What is the InChIKey of 2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid?
The InChIKey is HZUWWPWMDMCMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-7-10(2)17-15(18)12(4)21-14-9-6-8-13(11(14)3)16(19)20/h6,8-10,12H,5,7H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid?
2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid is sourced from PubChem (CID 82810097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).