2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid

C16H23NO4 — CID 107671023

IUPAC2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
SMILESCCCC(C)NC(=O)C(C)Oc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C16H23NO4/c1-5-6-11(3)17-15(18)12(4)21-13-7-8-14(16(19)20)10(2)9-13/h7-9,11-12H,5-6H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyGHAIQGITVXTMCX-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.77
Rot. Bonds7

About 2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid

2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid (PubChem CID 107671023) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
PubChem CID107671023
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
SMILESCCCC(C)NC(=O)C(C)Oc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C16H23NO4/c1-5-6-11(3)17-15(18)12(4)21-13-7-8-14(16(19)20)10(2)9-13/h7-9,11-12H,5-6H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyGHAIQGITVXTMCX-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-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107671321
5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxypyridine-2-carboxylic acid
CID 79794781
4-fluoro-2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 107014203
2-[4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxyphenyl]acetic acid
CID 43113710
2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 82810097
(2S)-2-(3-methoxyphenoxy)-N-[(2S)-pentan-2-yl]propanamide
CID 99953946
(2R)-N-[(2S)-pentan-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 100558239
(2S)-N-[(2S)-pentan-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 100558253
2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-pentan-2-ylpropanamide
CID 107720399
N-butan-2-yl-2-(4-methylphenoxy)propanamide
CID 42909893
(2R)-2-(3,4-dimethylphenoxy)-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 9182040
2-[(6-fluoro-3-pyridinyl)oxy]-N-pentan-2-ylpropanamide
CID 113296486

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid?
The IUPAC name of 2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid (CID 107671023) is 2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid is CCCC(C)NC(=O)C(C)Oc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid?
The InChIKey is GHAIQGITVXTMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-6-11(3)17-15(18)12(4)21-13-7-8-14(16(19)20)10(2)9-13/h7-9,11-12H,5-6H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid?
2-methyl-4-[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-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid is sourced from PubChem (CID 107671023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).