2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid

C13H14FN5O3 — CID 117097838

IUPAC2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)Cc1nnnn1Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H14FN5O3/c1-8(13(21)22)15-12(20)6-11-16-17-18-19(11)7-9-3-2-4-10(14)5-9/h2-5,8H,6-7H2,1H3,(H,15,20)(H,21,22)
InChIKeyIICOYEXWDPCUMF-UHFFFAOYSA-N
MW307.29 g/mol
LogP-0.01
Rot. Bonds6

About 2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid

2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid (PubChem CID 117097838) has the molecular formula C13H14FN5O3 and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid
PubChem CID117097838
Molecular FormulaC13H14FN5O3
Molecular Weight307.29 g/mol
Exact Mass307.11
IUPAC Name2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)Cc1nnnn1Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H14FN5O3/c1-8(13(21)22)15-12(20)6-11-16-17-18-19(11)7-9-3-2-4-10(14)5-9/h2-5,8H,6-7H2,1H3,(H,15,20)(H,21,22)
InChIKeyIICOYEXWDPCUMF-UHFFFAOYSA-N
XLogP-0.01
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetic acid
CID 84758809
2-[[2-[1-(3-amino-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid
CID 117097846
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoic acid
CID 58627720
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
2-(3-fluorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79255031
2-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 43419046
2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid
CID 117097826
1-[(3-fluorophenyl)methyl]tetrazol-5-amine
CID 79506981
(2R)-2-[[(2R)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887788
(2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887779
(2R)-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119244137
2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 62390110

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid (CID 117097838) is 2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid is CC(NC(=O)Cc1nnnn1Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid?
The InChIKey is IICOYEXWDPCUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O3/c1-8(13(21)22)15-12(20)6-11-16-17-18-19(11)7-9-3-2-4-10(14)5-9/h2-5,8H,6-7H2,1H3,(H,15,20)(H,21,22).
What are the key properties of 2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid?
2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid has a molecular weight of 307.29 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 117097838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).