(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid

C15H14N4O4 — CID 171559970

IUPAC(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid
SMILESCc1nc(-c2ccc3ccnc(NC[C@H](O)C(=O)O)c3c2)no1
InChIInChI=1S/C15H14N4O4/c1-8-18-13(19-23-8)10-3-2-9-4-5-16-14(11(9)6-10)17-7-12(20)15(21)22/h2-6,12,20H,7H2,1H3,(H,16,17)(H,21,22)/t12-/m0/s1
InChIKeyZBXUXVSOPJGCHS-LBPRGKRZSA-N
MW314.30 g/mol
LogP1.45
Rot. Bonds5

About (2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid

(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid (PubChem CID 171559970) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid
PubChem CID171559970
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid
SMILESCc1nc(-c2ccc3ccnc(NC[C@H](O)C(=O)O)c3c2)no1
InChIInChI=1S/C15H14N4O4/c1-8-18-13(19-23-8)10-3-2-9-4-5-16-14(11(9)6-10)17-7-12(20)15(21)22/h2-6,12,20H,7H2,1H3,(H,16,17)(H,21,22)/t12-/m0/s1
InChIKeyZBXUXVSOPJGCHS-LBPRGKRZSA-N
XLogP1.45
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid with MolForge

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Related Compounds

tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974432
methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate
CID 168974236
6-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-5-oxo-1,6-naphthyridine-3-carboxylic acid
CID 174206356
ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate
CID 168974254
(Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide
CID 168974524
N-(5-cyclopropyl-1,2-oxazol-3-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide
CID 168974662
1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid
CID 82571138
tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate
CID 170959403
3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]propanamide
CID 168974547
propan-2-yl 2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 170959388
[(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 168974589
N-[4-(2-fluoroethoxy)pyrazolo[1,5-a]pyrazin-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide
CID 171559924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid (CID 171559970) is (2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid is Cc1nc(-c2ccc3ccnc(NC[C@H](O)C(=O)O)c3c2)no1.
What is the InChIKey of (2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid?
The InChIKey is ZBXUXVSOPJGCHS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-8-18-13(19-23-8)10-3-2-9-4-5-16-14(11(9)6-10)17-7-12(20)15(21)22/h2-6,12,20H,7H2,1H3,(H,16,17)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid?
(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid has a molecular weight of 314.30 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid is sourced from PubChem (CID 171559970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).