(2S)-2-[(3-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid

C14H17FN4O2 — CID 164642192

IUPAC(2S)-2-[(3-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(Cc1cccc(F)c1)Cc1cn(C)nn1
InChIInChI=1S/C14H17FN4O2/c1-10(14(20)21)19(9-13-8-18(2)17-16-13)7-11-4-3-5-12(15)6-11/h3-6,8,10H,7,9H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyIDXIFPXSQMOUAM-JTQLQIEISA-N
MW292.31 g/mol
LogP1.43
Rot. Bonds6

About (2S)-2-[(3-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid

(2S)-2-[(3-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid (PubChem CID 164642192) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is (2S)-2-[(3-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid
PubChem CID164642192
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name(2S)-2-[(3-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(Cc1cccc(F)c1)Cc1cn(C)nn1
InChIInChI=1S/C14H17FN4O2/c1-10(14(20)21)19(9-13-8-18(2)17-16-13)7-11-4-3-5-12(15)6-11/h3-6,8,10H,7,9H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyIDXIFPXSQMOUAM-JTQLQIEISA-N
XLogP1.43
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(3-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid (CID 164642192) is (2S)-2-[(3-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid is C[C@@H](C(=O)O)N(Cc1cccc(F)c1)Cc1cn(C)nn1.
What is the InChIKey of (2S)-2-[(3-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid?
The InChIKey is IDXIFPXSQMOUAM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-10(14(20)21)19(9-13-8-18(2)17-16-13)7-11-4-3-5-12(15)6-11/h3-6,8,10H,7,9H2,1-2H3,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid?
(2S)-2-[(3-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid has a molecular weight of 292.31 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 164642192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).