4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid

C31H23N3O5 — CID 176772216

IUPAC4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2cnoc2)cc2onc(Cc3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H23N3O5/c1-18(20-8-10-22(11-9-20)31(36)37)33-30(35)26-14-24(25-16-32-38-17-25)15-28-29(26)27(34-39-28)13-19-6-7-21-4-2-3-5-23(21)12-19/h2-12,14-18H,13H2,1H3,(H,33,35)(H,36,37)/t18-/m0/s1
InChIKeyWKTSCKMUEQIKJY-SFHVURJKSA-N
MW517.54 g/mol
LogP6.42
Rot. Bonds7

About 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772216) has the molecular formula C31H23N3O5 and a molecular weight of 517.54 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID176772216
Molecular FormulaC31H23N3O5
Molecular Weight517.54 g/mol
Exact Mass517.16
IUPAC Name4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2cnoc2)cc2onc(Cc3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H23N3O5/c1-18(20-8-10-22(11-9-20)31(36)37)33-30(35)26-14-24(25-16-32-38-17-25)15-28-29(26)27(34-39-28)13-19-6-7-21-4-2-3-5-23(21)12-19/h2-12,14-18H,13H2,1H3,(H,33,35)(H,36,37)/t18-/m0/s1
InChIKeyWKTSCKMUEQIKJY-SFHVURJKSA-N
XLogP6.42
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176772791
4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176771217
4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176772675
4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-oxazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
CID 176772826
4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176772539
4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176772622
4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid
CID 176772860
4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772710
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772489
4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
CID 176772018
4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid
CID 176772855
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772577

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid (CID 176772216) is 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2cnoc2)cc2onc(Cc3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is WKTSCKMUEQIKJY-SFHVURJKSA-N. The full InChI is InChI=1S/C31H23N3O5/c1-18(20-8-10-22(11-9-20)31(36)37)33-30(35)26-14-24(25-16-32-38-17-25)15-28-29(26)27(34-39-28)13-19-6-7-21-4-2-3-5-23(21)12-19/h2-12,14-18H,13H2,1H3,(H,33,35)(H,36,37)/t18-/m0/s1.
What are the key properties of 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 517.54 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).