(3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

C27H23N3O4 — CID 75201965

IUPAC(3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
SMILESO=C(O)C[C@@H](c1ccc(OCc2cccc3c2cnn3Cc2ccccc2)cc1)c1ccon1
InChIInChI=1S/C27H23N3O4/c31-27(32)15-23(25-13-14-34-29-25)20-9-11-22(12-10-20)33-18-21-7-4-8-26-24(21)16-28-30(26)17-19-5-2-1-3-6-19/h1-14,16,23H,15,17-18H2,(H,31,32)/t23-/m0/s1
InChIKeySKXFYZJZZOKUML-QHCPKHFHSA-N
MW453.50 g/mol
LogP5.26
Rot. Bonds9

About (3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

(3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (PubChem CID 75201965) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is (3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
PubChem CID75201965
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name(3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
SMILESO=C(O)C[C@@H](c1ccc(OCc2cccc3c2cnn3Cc2ccccc2)cc1)c1ccon1
InChIInChI=1S/C27H23N3O4/c31-27(32)15-23(25-13-14-34-29-25)20-9-11-22(12-10-20)33-18-21-7-4-8-26-24(21)16-28-30(26)17-19-5-2-1-3-6-19/h1-14,16,23H,15,17-18H2,(H,31,32)/t23-/m0/s1
InChIKeySKXFYZJZZOKUML-QHCPKHFHSA-N
XLogP5.26
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[[1-(cyclopropylmethyl)indazol-4-yl]methoxy]phenyl]butanoic acid
CID 90143002
(3R)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 24897466
(3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 24897890
4-benzyl-3-[3-(1,2-oxazol-3-yl)-3-(4-phenylmethoxyphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 67330947
(3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 71122302
3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 67332531
1-benzylindazole-4-carbonyl chloride
CID 88925146
(3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 59300678
(3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132954
3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 67332600
(3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 144624243
3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90133343

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (CID 75201965) is (3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is O=C(O)C[C@@H](c1ccc(OCc2cccc3c2cnn3Cc2ccccc2)cc1)c1ccon1.
What is the InChIKey of (3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The InChIKey is SKXFYZJZZOKUML-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23N3O4/c31-27(32)15-23(25-13-14-34-29-25)20-9-11-22(12-10-20)33-18-21-7-4-8-26-24(21)16-28-30(26)17-19-5-2-1-3-6-19/h1-14,16,23H,15,17-18H2,(H,31,32)/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
(3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid has a molecular weight of 453.50 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is sourced from PubChem (CID 75201965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).