3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid

C19H21NO4 — CID 28673203

IUPAC3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid
SMILESCC[C@@H](C)Oc1cccc(C(=O)Nc2cc(C(=O)O)ccc2C)c1
InChIInChI=1S/C19H21NO4/c1-4-13(3)24-16-7-5-6-14(10-16)18(21)20-17-11-15(19(22)23)9-8-12(17)2/h5-11,13H,4H2,1-3H3,(H,20,21)(H,22,23)/t13-/m1/s1
InChIKeyIYZXWRNEBYOOKW-CYBMUJFWSA-N
MW327.38 g/mol
LogP4.12
Rot. Bonds6

About 3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid

3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid (PubChem CID 28673203) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid
PubChem CID28673203
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid
SMILESCC[C@@H](C)Oc1cccc(C(=O)Nc2cc(C(=O)O)ccc2C)c1
InChIInChI=1S/C19H21NO4/c1-4-13(3)24-16-7-5-6-14(10-16)18(21)20-17-11-15(19(22)23)9-8-12(17)2/h5-11,13H,4H2,1-3H3,(H,20,21)(H,22,23)/t13-/m1/s1
InChIKeyIYZXWRNEBYOOKW-CYBMUJFWSA-N
XLogP4.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid
CID 28673178
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 4506174
3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide
CID 17150097
3-butan-2-yloxy-N-(3-methylphenyl)benzamide
CID 17149681
3-butan-2-yloxy-N-(2,4-dichlorophenyl)benzamide
CID 17149678
3-butan-2-yloxy-N-[3-[(3-butan-2-yloxybenzoyl)amino]propyl]benzamide
CID 17150561
propan-2-yl 4-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]benzoate
CID 40769471
2-[(3-butan-2-yloxybenzoyl)amino]-N-(1-phenylethyl)benzamide
CID 17149781
ethyl 3-[(3-butan-2-yloxybenzoyl)amino]-4-morpholin-4-ylbenzoate
CID 43913387
3-[(2S)-butan-2-yl]oxy-N-[3-(propanoylamino)phenyl]benzamide
CID 40976698
3-butan-2-yloxy-N-(3-chlorophenyl)benzamide
CID 17149674
3-[(2S)-butan-2-yl]oxy-N'-(4-chlorobenzoyl)benzohydrazide
CID 40614005

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid (CID 28673203) is 3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid is CC[C@@H](C)Oc1cccc(C(=O)Nc2cc(C(=O)O)ccc2C)c1.
What is the InChIKey of 3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid?
The InChIKey is IYZXWRNEBYOOKW-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21NO4/c1-4-13(3)24-16-7-5-6-14(10-16)18(21)20-17-11-15(19(22)23)9-8-12(17)2/h5-11,13H,4H2,1-3H3,(H,20,21)(H,22,23)/t13-/m1/s1.
What are the key properties of 3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid?
3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid has a molecular weight of 327.38 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 28673203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).