2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid

C19H18FN3O4 — CID 159521542

IUPAC2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid
SMILESC[C@H](NC(=O)C(=O)O)[C@@H](C)Oc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C19H18FN3O4/c1-11(22-18(24)19(25)26)12(2)27-16-7-8-17-13(9-16)10-21-23(17)15-5-3-14(20)4-6-15/h3-12H,1-2H3,(H,22,24)(H,25,26)/t11-,12+/m0/s1
InChIKeyMBWCNCLCQOGHFP-NWDGAFQWSA-N
MW371.37 g/mol
LogP2.52
Rot. Bonds5

About 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid

2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid (PubChem CID 159521542) has the molecular formula C19H18FN3O4 and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid
PubChem CID159521542
Molecular FormulaC19H18FN3O4
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Name2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid
SMILESC[C@H](NC(=O)C(=O)O)[C@@H](C)Oc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C19H18FN3O4/c1-11(22-18(24)19(25)26)12(2)27-16-7-8-17-13(9-16)10-21-23(17)15-5-3-14(20)4-6-15/h3-12H,1-2H3,(H,22,24)(H,25,26)/t11-,12+/m0/s1
InChIKeyMBWCNCLCQOGHFP-NWDGAFQWSA-N
XLogP2.52
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 91274945
2-fluoro-N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 66812455
N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2-methoxyacetamide
CID 91266310
N-[(1R,2S)-1-(2,5-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylprop-2-enamide
CID 88990844
N-[(1R,2S)-1-(4-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide
CID 59339695
N-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane
CID 157112280
4-amino-N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]butanamide
CID 66812599
N-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide
CID 68800113
N-[1-(4-ethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2,2-trifluoroacetamide
CID 74388636
2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-hydroxyphenyl)propan-2-yl]acetamide
CID 25012028
N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide
CID 91418913
N-[(1R)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 71095199

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid (CID 159521542) is 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid is C[C@H](NC(=O)C(=O)O)[C@@H](C)Oc1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid?
The InChIKey is MBWCNCLCQOGHFP-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H18FN3O4/c1-11(22-18(24)19(25)26)12(2)27-16-7-8-17-13(9-16)10-21-23(17)15-5-3-14(20)4-6-15/h3-12H,1-2H3,(H,22,24)(H,25,26)/t11-,12+/m0/s1.
What are the key properties of 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid?
2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid has a molecular weight of 371.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 159521542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).