(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C19H21FN6O2 — CID 118506188

IUPAC(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cccc(-c2cnc(N)c(F)c2)c1)c1nn[nH]n1
InChIInChI=1S/C19H21FN6O2/c1-2-4-14(19(27)28)15(18-23-25-26-24-18)8-11-5-3-6-12(7-11)13-9-16(20)17(21)22-10-13/h3,5-7,9-10,14-15H,2,4,8H2,1H3,(H2,21,22)(H,27,28)(H,23,24,25,26)/t14-,15-/m0/s1
InChIKeyQLELOSKKGAWPII-GJZGRUSLSA-N
MW384.42 g/mol
LogP2.81
Rot. Bonds8

About (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118506188) has the molecular formula C19H21FN6O2 and a molecular weight of 384.42 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118506188
Molecular FormulaC19H21FN6O2
Molecular Weight384.42 g/mol
Exact Mass384.17
IUPAC Name(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cccc(-c2cnc(N)c(F)c2)c1)c1nn[nH]n1
InChIInChI=1S/C19H21FN6O2/c1-2-4-14(19(27)28)15(18-23-25-26-24-18)8-11-5-3-6-12(7-11)13-9-16(20)17(21)22-10-13/h3,5-7,9-10,14-15H,2,4,8H2,1H3,(H2,21,22)(H,27,28)(H,23,24,25,26)/t14-,15-/m0/s1
InChIKeyQLELOSKKGAWPII-GJZGRUSLSA-N
XLogP2.81
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118506188) is (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1cccc(-c2cnc(N)c(F)c2)c1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is QLELOSKKGAWPII-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H21FN6O2/c1-2-4-14(19(27)28)15(18-23-25-26-24-18)8-11-5-3-6-12(7-11)13-9-16(20)17(21)22-10-13/h3,5-7,9-10,14-15H,2,4,8H2,1H3,(H2,21,22)(H,27,28)(H,23,24,25,26)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 384.42 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118506188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).