(2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid

C12H14FN5O2 — CID 57294129

IUPAC(2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid
SMILESN[C@@H](Cc1cc(F)ccc1CCc1nn[nH]n1)C(=O)O
InChIInChI=1S/C12H14FN5O2/c13-9-3-1-7(2-4-11-15-17-18-16-11)8(5-9)6-10(14)12(19)20/h1,3,5,10H,2,4,6,14H2,(H,19,20)(H,15,16,17,18)/t10-/m0/s1
InChIKeyXMKMSYSEQMHZPF-JTQLQIEISA-N
MW279.28 g/mol
LogP0.08
Rot. Bonds6

About (2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid

(2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid (PubChem CID 57294129) has the molecular formula C12H14FN5O2 and a molecular weight of 279.28 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid
PubChem CID57294129
Molecular FormulaC12H14FN5O2
Molecular Weight279.28 g/mol
Exact Mass279.11
IUPAC Name(2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid
SMILESN[C@@H](Cc1cc(F)ccc1CCc1nn[nH]n1)C(=O)O
InChIInChI=1S/C12H14FN5O2/c13-9-3-1-7(2-4-11-15-17-18-16-11)8(5-9)6-10(14)12(19)20/h1,3,5,10H,2,4,6,14H2,(H,19,20)(H,15,16,17,18)/t10-/m0/s1
InChIKeyXMKMSYSEQMHZPF-JTQLQIEISA-N
XLogP0.08
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid (CID 57294129) is (2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid is N[C@@H](Cc1cc(F)ccc1CCc1nn[nH]n1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid?
The InChIKey is XMKMSYSEQMHZPF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14FN5O2/c13-9-3-1-7(2-4-11-15-17-18-16-11)8(5-9)6-10(14)12(19)20/h1,3,5,10H,2,4,6,14H2,(H,19,20)(H,15,16,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid?
(2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid has a molecular weight of 279.28 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid is sourced from PubChem (CID 57294129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).