(2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid

C23H25N5O3 — CID 78321650

IUPAC(2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
SMILESCc1cc(CN[C@H](C)C(=O)O)ccc1-c1noc(-c2ccc3c(cnn3C(C)C)c2)n1
InChIInChI=1S/C23H25N5O3/c1-13(2)28-20-8-6-17(10-18(20)12-25-28)22-26-21(27-31-22)19-7-5-16(9-14(19)3)11-24-15(4)23(29)30/h5-10,12-13,15,24H,11H2,1-4H3,(H,29,30)/t15-/m1/s1
InChIKeyRWOFYGFAAGLEIB-OAHLLOKOSA-N
MW419.49 g/mol
LogP4.21
Rot. Bonds7

About (2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid

(2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid (PubChem CID 78321650) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is (2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
PubChem CID78321650
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name(2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
SMILESCc1cc(CN[C@H](C)C(=O)O)ccc1-c1noc(-c2ccc3c(cnn3C(C)C)c2)n1
InChIInChI=1S/C23H25N5O3/c1-13(2)28-20-8-6-17(10-18(20)12-25-28)22-26-21(27-31-22)19-7-5-16(9-14(19)3)11-24-15(4)23(29)30/h5-10,12-13,15,24H,11H2,1-4H3,(H,29,30)/t15-/m1/s1
InChIKeyRWOFYGFAAGLEIB-OAHLLOKOSA-N
XLogP4.21
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 90356079
4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 90355929
tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
CID 90356322
2-[(3,4-dimethylphenyl)methylamino]propanoic acid
CID 61499358
(2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 83194553
3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 11646599
ethyl 3-[3-methyl-4-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate
CID 90355971
3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
CID 11501873
4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide
CID 175244870
3-[5-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
CID 25063090
2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255870
[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methanamine
CID 143910304

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?
The IUPAC name of (2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid (CID 78321650) is (2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid is Cc1cc(CN[C@H](C)C(=O)O)ccc1-c1noc(-c2ccc3c(cnn3C(C)C)c2)n1.
What is the InChIKey of (2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?
The InChIKey is RWOFYGFAAGLEIB-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-13(2)28-20-8-6-17(10-18(20)12-25-28)22-26-21(27-31-22)19-7-5-16(9-14(19)3)11-24-15(4)23(29)30/h5-10,12-13,15,24H,11H2,1-4H3,(H,29,30)/t15-/m1/s1.
What are the key properties of (2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?
(2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid has a molecular weight of 419.49 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 78321650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).