2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid

C16H25N3O5 — CID 91788680

IUPAC2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid
SMILESCc1cc(C)n(CCCC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)n1
InChIInChI=1S/C16H25N3O5/c1-11-8-12(2)19(18-11)6-3-4-15(20)17-13-9-23-7-5-14(13)24-10-16(21)22/h8,13-14H,3-7,9-10H2,1-2H3,(H,17,20)(H,21,22)/t13-,14+/m1/s1
InChIKeyWUINOCYNPYXZTH-KGLIPLIRSA-N
MW339.39 g/mol
LogP0.66
Rot. Bonds8

About 2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid

2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid (PubChem CID 91788680) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid
PubChem CID91788680
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid
SMILESCc1cc(C)n(CCCC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)n1
InChIInChI=1S/C16H25N3O5/c1-11-8-12(2)19(18-11)6-3-4-15(20)17-13-9-23-7-5-14(13)24-10-16(21)22/h8,13-14H,3-7,9-10H2,1-2H3,(H,17,20)(H,21,22)/t13-,14+/m1/s1
InChIKeyWUINOCYNPYXZTH-KGLIPLIRSA-N
XLogP0.66
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid (CID 91788680) is 2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid is Cc1cc(C)n(CCCC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)n1.
What is the InChIKey of 2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid?
The InChIKey is WUINOCYNPYXZTH-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-11-8-12(2)19(18-11)6-3-4-15(20)17-13-9-23-7-5-14(13)24-10-16(21)22/h8,13-14H,3-7,9-10H2,1-2H3,(H,17,20)(H,21,22)/t13-,14+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid?
2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid has a molecular weight of 339.39 g/mol, XLogP of 0.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 91788680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).