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

C16H15ClN6O3 — CID 123242604

IUPAC3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
SMILESNC(CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(Cl)cn3)cc2)n1
InChIInChI=1S/C16H15ClN6O3/c17-11-3-6-14(19-8-11)26-13-4-1-10(2-5-13)16-20-22-23(21-16)9-12(18)7-15(24)25/h1-6,8,12H,7,9,18H2,(H,24,25)
InChIKeySGMMCFXAIWSCKS-UHFFFAOYSA-N
MW374.79 g/mol
LogP1.98
Rot. Bonds7

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

3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid (PubChem CID 123242604) has the molecular formula C16H15ClN6O3 and a molecular weight of 374.79 g/mol. Its IUPAC name is 3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
PubChem CID123242604
Molecular FormulaC16H15ClN6O3
Molecular Weight374.79 g/mol
Exact Mass374.09
IUPAC Name3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
SMILESNC(CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(Cl)cn3)cc2)n1
InChIInChI=1S/C16H15ClN6O3/c17-11-3-6-14(19-8-11)26-13-4-1-10(2-5-13)16-20-22-23(21-16)9-12(18)7-15(24)25/h1-6,8,12H,7,9,18H2,(H,24,25)
InChIKeySGMMCFXAIWSCKS-UHFFFAOYSA-N
XLogP1.98
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid?
The IUPAC name of 3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid (CID 123242604) is 3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid.
What is the SMILES notation for 3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid?
The canonical SMILES for 3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid is NC(CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(Cl)cn3)cc2)n1.
What is the InChIKey of 3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid?
The InChIKey is SGMMCFXAIWSCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O3/c17-11-3-6-14(19-8-11)26-13-4-1-10(2-5-13)16-20-22-23(21-16)9-12(18)7-15(24)25/h1-6,8,12H,7,9,18H2,(H,24,25).
What are the key properties of 3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid?
3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid has a molecular weight of 374.79 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 123242604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).