methyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate

C14H15FN4O3 — CID 96539561

IUPACmethyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)n1cncn1)c1ccccc1F
InChIInChI=1S/C14H15FN4O3/c1-9(19-8-16-7-17-19)13(20)18-12(14(21)22-2)10-5-3-4-6-11(10)15/h3-9,12H,1-2H3,(H,18,20)/t9-,12-/m0/s1
InChIKeyDOTBZXIIKHQTOH-CABZTGNLSA-N
MW306.30 g/mol
LogP1.01
Rot. Bonds5

About methyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate

methyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate (PubChem CID 96539561) has the molecular formula C14H15FN4O3 and a molecular weight of 306.30 g/mol. Its IUPAC name is methyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate
PubChem CID96539561
Molecular FormulaC14H15FN4O3
Molecular Weight306.30 g/mol
Exact Mass306.11
IUPAC Namemethyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)n1cncn1)c1ccccc1F
InChIInChI=1S/C14H15FN4O3/c1-9(19-8-16-7-17-19)13(20)18-12(14(21)22-2)10-5-3-4-6-11(10)15/h3-9,12H,1-2H3,(H,18,20)/t9-,12-/m0/s1
InChIKeyDOTBZXIIKHQTOH-CABZTGNLSA-N
XLogP1.01
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate?
The IUPAC name of methyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate (CID 96539561) is methyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate is COC(=O)[C@@H](NC(=O)[C@H](C)n1cncn1)c1ccccc1F.
What is the InChIKey of methyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate?
The InChIKey is DOTBZXIIKHQTOH-CABZTGNLSA-N. The full InChI is InChI=1S/C14H15FN4O3/c1-9(19-8-16-7-17-19)13(20)18-12(14(21)22-2)10-5-3-4-6-11(10)15/h3-9,12H,1-2H3,(H,18,20)/t9-,12-/m0/s1.
What are the key properties of methyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate?
methyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate has a molecular weight of 306.30 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate is sourced from PubChem (CID 96539561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).