3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid

C17H16ClN5O3 — CID 123667587

IUPAC3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid
SMILESNC(CC(=O)O)Cn1nnc(-c2cccc(Oc3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C17H16ClN5O3/c18-12-4-6-14(7-5-12)26-15-3-1-2-11(8-15)17-20-22-23(21-17)10-13(19)9-16(24)25/h1-8,13H,9-10,19H2,(H,24,25)
InChIKeyGRPSEETXRKKMSI-UHFFFAOYSA-N
MW373.80 g/mol
LogP2.59
Rot. Bonds7

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

3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid (PubChem CID 123667587) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is 3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid
PubChem CID123667587
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid
SMILESNC(CC(=O)O)Cn1nnc(-c2cccc(Oc3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C17H16ClN5O3/c18-12-4-6-14(7-5-12)26-15-3-1-2-11(8-15)17-20-22-23(21-17)10-13(19)9-16(24)25/h1-8,13H,9-10,19H2,(H,24,25)
InChIKeyGRPSEETXRKKMSI-UHFFFAOYSA-N
XLogP2.59
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
CID 159115885
3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
CID 123242604
(2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propan-1-ol
CID 166021352
3-amino-4-[5-[2-chloro-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid;hydrochloride
CID 175585537
(2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid
CID 167651898
3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride
CID 175585708
3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid
CID 175585850
3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 175163181
2-[5-[3-[2-(carboxymethyl)tetrazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
CID 132537677
N-(3-phenoxyphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 4588904
2-[5-(3-fluorophenyl)tetrazol-2-yl]-N-(4-phenoxyphenyl)acetamide
CID 8023934
N-(4-phenoxyphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 7634205

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid?
The IUPAC name of 3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid (CID 123667587) is 3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid.
What is the SMILES notation for 3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid?
The canonical SMILES for 3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid is NC(CC(=O)O)Cn1nnc(-c2cccc(Oc3ccc(Cl)cc3)c2)n1.
What is the InChIKey of 3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid?
The InChIKey is GRPSEETXRKKMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c18-12-4-6-14(7-5-12)26-15-3-1-2-11(8-15)17-20-22-23(21-17)10-13(19)9-16(24)25/h1-8,13H,9-10,19H2,(H,24,25).
What are the key properties of 3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid?
3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid has a molecular weight of 373.80 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 123667587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).