(3S)-3-amino-4-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]butanoic acid

C16H14ClFN6O3 — CID 131989107

IUPAC(3S)-3-amino-4-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]butanoic acid
SMILESN[C@H](CC(=O)O)Cc1nnn(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIInChI=1S/C16H14ClFN6O3/c17-9-5-13(18)16(20-8-9)27-12-3-1-11(2-4-12)24-22-14(21-23-24)6-10(19)7-15(25)26/h1-5,8,10H,6-7,19H2,(H,25,26)/t10-/m0/s1
InChIKeyPTZNHARQWHNABT-JTQLQIEISA-N
MW392.78 g/mol
LogP1.99
Rot. Bonds7

About (3S)-3-amino-4-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]butanoic acid

(3S)-3-amino-4-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]butanoic acid (PubChem CID 131989107) has the molecular formula C16H14ClFN6O3 and a molecular weight of 392.78 g/mol. Its IUPAC name is (3S)-3-amino-4-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]butanoic acid
PubChem CID131989107
Molecular FormulaC16H14ClFN6O3
Molecular Weight392.78 g/mol
Exact Mass392.08
IUPAC Name(3S)-3-amino-4-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]butanoic acid
SMILESN[C@H](CC(=O)O)Cc1nnn(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIInChI=1S/C16H14ClFN6O3/c17-9-5-13(18)16(20-8-9)27-12-3-1-11(2-4-12)24-22-14(21-23-24)6-10(19)7-15(25)26/h1-5,8,10H,6-7,19H2,(H,25,26)/t10-/m0/s1
InChIKeyPTZNHARQWHNABT-JTQLQIEISA-N
XLogP1.99
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]butanoic acid?
The IUPAC name of (3S)-3-amino-4-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]butanoic acid (CID 131989107) is (3S)-3-amino-4-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]butanoic acid is N[C@H](CC(=O)O)Cc1nnn(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1.
What is the InChIKey of (3S)-3-amino-4-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]butanoic acid?
The InChIKey is PTZNHARQWHNABT-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14ClFN6O3/c17-9-5-13(18)16(20-8-9)27-12-3-1-11(2-4-12)24-22-14(21-23-24)6-10(19)7-15(25)26/h1-5,8,10H,6-7,19H2,(H,25,26)/t10-/m0/s1.
What are the key properties of (3S)-3-amino-4-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]butanoic acid?
(3S)-3-amino-4-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]butanoic acid has a molecular weight of 392.78 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]butanoic acid is sourced from PubChem (CID 131989107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).