2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid

C20H20N2O5 — CID 28691751

IUPAC2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid
SMILESCC(C)CC(=O)Nc1ccc(OCC(=O)O)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C20H20N2O5/c1-12(2)9-18(23)21-13-7-8-16(26-11-19(24)25)14(10-13)20-22-15-5-3-4-6-17(15)27-20/h3-8,10,12H,9,11H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyPVJZBEQPLCZOMU-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.94
Rot. Bonds7

About 2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid

2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid (PubChem CID 28691751) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid
PubChem CID28691751
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid
SMILESCC(C)CC(=O)Nc1ccc(OCC(=O)O)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C20H20N2O5/c1-12(2)9-18(23)21-13-7-8-16(26-11-19(24)25)14(10-13)20-22-15-5-3-4-6-17(15)27-20/h3-8,10,12H,9,11H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyPVJZBEQPLCZOMU-UHFFFAOYSA-N
XLogP3.94
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid
CID 28691918
2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid
CID 28692249
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 2282003
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-phenoxyacetamide
CID 1123594
N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 23741815
3-methyl-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)butanamide
CID 23965037
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 16581002
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-(2-methylpropoxy)benzamide
CID 135645665
2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid
CID 28691810
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[2-[(2S)-butan-2-yl]phenoxy]acetamide
CID 7315892
2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid
CID 136723150
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-(4-bromophenoxy)acetamide
CID 1362317

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid?
The IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid (CID 28691751) is 2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid is CC(C)CC(=O)Nc1ccc(OCC(=O)O)c(-c2nc3ccccc3o2)c1.
What is the InChIKey of 2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid?
The InChIKey is PVJZBEQPLCZOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-12(2)9-18(23)21-13-7-8-16(26-11-19(24)25)14(10-13)20-22-15-5-3-4-6-17(15)27-20/h3-8,10,12H,9,11H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid?
2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid has a molecular weight of 368.39 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid is sourced from PubChem (CID 28691751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).