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

C19H21N5O3 — CID 123525821

IUPAC3-amino-4-[5-[4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid
SMILESNC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3ccccc3)cc2)n1
InChIInChI=1S/C19H21N5O3/c20-16(12-18(25)26)13-24-22-19(21-23-24)15-6-8-17(9-7-15)27-11-10-14-4-2-1-3-5-14/h1-9,16H,10-13,20H2,(H,25,26)
InChIKeyKECSQXHYPKPHLE-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.76
Rot. Bonds9

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

3-amino-4-[5-[4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid (PubChem CID 123525821) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-amino-4-[5-[4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[5-[4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid
PubChem CID123525821
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name3-amino-4-[5-[4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid
SMILESNC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3ccccc3)cc2)n1
InChIInChI=1S/C19H21N5O3/c20-16(12-18(25)26)13-24-22-19(21-23-24)15-6-8-17(9-7-15)27-11-10-14-4-2-1-3-5-14/h1-9,16H,10-13,20H2,(H,25,26)
InChIKeyKECSQXHYPKPHLE-UHFFFAOYSA-N
XLogP1.76
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3~{R})-3-azanyl-4-[5-[4-(4-chloranylphenoxy)phenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid
CID 118191832
(3S)-3-amino-4-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid
CID 91810405
(3R)-3-amino-4-[5-[4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid
CID 118191834
(3R)-3-amino-4-[5-[4-(4-fluorophenoxy)phenyl]tetrazol-2-yl]butanoic acid
CID 124193679
(3R)-3-amino-4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
CID 124193687
Lta4H-IN-3
CID 135209030
2-[5-(4-Butoxy-phenyl)-tetrazol-2-yl]-propionic acid ethyl ester
CID 652147
(5-{4-[(2-methylbenzyl)oxy]phenyl}-2H-tetrazol-2-yl)acetic acid
CID 2225035
2-[5-(4-Benzyloxy-phenyl)-tetrazol-2-yl]-ethanol
CID 10518033
2-[5-[4-(4-Methylphenoxy)phenyl]tetrazol-2-yl]ethanamine
CID 162416237
(3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid
CID 164621539
(3S)-3-amino-4-[5-[4-(phenylmethoxymethyl)phenyl]tetrazol-2-yl]butanoic acid
CID 164622370

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-[4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid?
The IUPAC name of 3-amino-4-[5-[4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid (CID 123525821) is 3-amino-4-[5-[4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid.
What is the SMILES notation for 3-amino-4-[5-[4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid?
The canonical SMILES for 3-amino-4-[5-[4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid is NC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3ccccc3)cc2)n1.
What is the InChIKey of 3-amino-4-[5-[4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid?
The InChIKey is KECSQXHYPKPHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c20-16(12-18(25)26)13-24-22-19(21-23-24)15-6-8-17(9-7-15)27-11-10-14-4-2-1-3-5-14/h1-9,16H,10-13,20H2,(H,25,26).
What are the key properties of 3-amino-4-[5-[4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid?
3-amino-4-[5-[4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid has a molecular weight of 367.41 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[5-[4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 123525821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).