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

C32H28Cl2F2N12O6 — CID 159115885

IUPAC(3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
SMILESN[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1.N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIInChI=1S/2C16H14ClFN6O3/c2*17-10-5-13(18)16(20-7-10)27-12-3-1-9(2-4-12)15-21-23-24(22-15)8-11(19)6-14(25)26/h2*1-5,7,11H,6,8,19H2,(H,25,26)/t2*11-/m00/s1
InChIKeyKFBPMKITQYLYKU-QHUNOZLZSA-N
MW785.56 g/mol
LogP4.24
Rot. Bonds14

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

(3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid (PubChem CID 159115885) has the molecular formula C32H28Cl2F2N12O6 and a molecular weight of 785.56 g/mol. Its IUPAC name is (3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
PubChem CID159115885
Molecular FormulaC32H28Cl2F2N12O6
Molecular Weight785.56 g/mol
Exact Mass784.16
IUPAC Name(3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
SMILESN[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1.N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIInChI=1S/2C16H14ClFN6O3/c2*17-10-5-13(18)16(20-7-10)27-12-3-1-9(2-4-12)15-21-23-24(22-15)8-11(19)6-14(25)26/h2*1-5,7,11H,6,8,19H2,(H,25,26)/t2*11-/m00/s1
InChIKeyKFBPMKITQYLYKU-QHUNOZLZSA-N
XLogP4.24
TPSA258.08 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.56
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid?
The IUPAC name of (3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid (CID 159115885) is (3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid is N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1.N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1.
What is the InChIKey of (3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid?
The InChIKey is KFBPMKITQYLYKU-QHUNOZLZSA-N. The full InChI is InChI=1S/2C16H14ClFN6O3/c2*17-10-5-13(18)16(20-7-10)27-12-3-1-9(2-4-12)15-21-23-24(22-15)8-11(19)6-14(25)26/h2*1-5,7,11H,6,8,19H2,(H,25,26)/t2*11-/m00/s1.
What are the key properties of (3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid?
(3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid has a molecular weight of 785.56 g/mol, XLogP of 4.24, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 159115885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).