methyl (2R)-2-methyl-3-[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate

C17H23N3O3 — CID 95045095

IUPACmethyl (2R)-2-methyl-3-[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)CN(C)C(=O)c1ccc(N2CCC(C)=N2)cc1
InChIInChI=1S/C17H23N3O3/c1-12(17(22)23-4)11-19(3)16(21)14-5-7-15(8-6-14)20-10-9-13(2)18-20/h5-8,12H,9-11H2,1-4H3/t12-/m1/s1
InChIKeyKLIOVSBXHXZVJH-GFCCVEGCSA-N
MW317.39 g/mol
LogP2.15
Rot. Bonds5

About methyl (2R)-2-methyl-3-[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate

methyl (2R)-2-methyl-3-[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate (PubChem CID 95045095) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl (2R)-2-methyl-3-[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-3-[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate
PubChem CID95045095
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Namemethyl (2R)-2-methyl-3-[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)CN(C)C(=O)c1ccc(N2CCC(C)=N2)cc1
InChIInChI=1S/C17H23N3O3/c1-12(17(22)23-4)11-19(3)16(21)14-5-7-15(8-6-14)20-10-9-13(2)18-20/h5-8,12H,9-11H2,1-4H3/t12-/m1/s1
InChIKeyKLIOVSBXHXZVJH-GFCCVEGCSA-N
XLogP2.15
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-3-[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-methyl-3-[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate (CID 95045095) is methyl (2R)-2-methyl-3-[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-methyl-3-[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-methyl-3-[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate is COC(=O)[C@H](C)CN(C)C(=O)c1ccc(N2CCC(C)=N2)cc1.
What is the InChIKey of methyl (2R)-2-methyl-3-[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate?
The InChIKey is KLIOVSBXHXZVJH-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12(17(22)23-4)11-19(3)16(21)14-5-7-15(8-6-14)20-10-9-13(2)18-20/h5-8,12H,9-11H2,1-4H3/t12-/m1/s1.
What are the key properties of methyl (2R)-2-methyl-3-[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate?
methyl (2R)-2-methyl-3-[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate has a molecular weight of 317.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-3-[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate is sourced from PubChem (CID 95045095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).