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

C17H16ClN5O3 — CID 118191832

IUPAC(3R)-3-amino-4-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid
SMILESN[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C17H16ClN5O3/c18-12-3-7-15(8-4-12)26-14-5-1-11(2-6-14)17-20-22-23(21-17)10-13(19)9-16(24)25/h1-8,13H,9-10,19H2,(H,24,25)/t13-/m1/s1
InChIKeyVSQILWJHLPJYGP-CYBMUJFWSA-N
MW373.80 g/mol
LogP2.59
Rot. Bonds7

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

(3R)-3-amino-4-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid (PubChem CID 118191832) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is (3R)-3-amino-4-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-4-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid
PubChem CID118191832
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name(3R)-3-amino-4-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid
SMILESN[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C17H16ClN5O3/c18-12-3-7-15(8-4-12)26-14-5-1-11(2-6-14)17-20-22-23(21-17)10-13(19)9-16(24)25/h1-8,13H,9-10,19H2,(H,24,25)/t13-/m1/s1
InChIKeyVSQILWJHLPJYGP-CYBMUJFWSA-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

2-[5-[4-[(2-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]acetic Acid
CID 7357333
(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
(2R)-1-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propan-2-amine
CID 164612985
2-[2-[5-[4-(4-Chlorophenoxy)phenyl]tetrazol-2-yl]ethylamino]acetic acid
CID 164614537
(3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid
CID 164621539
(2R)-2-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propan-1-amine
CID 164622107
3-[5-[4-(4-Chlorophenoxy)phenyl]tetrazol-2-yl]propan-1-amine
CID 164623381
2-[5-[4-(4-Chlorophenoxy)phenyl]tetrazol-2-yl]ethanamine
CID 164627122

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid?
The IUPAC name of (3R)-3-amino-4-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid (CID 118191832) is (3R)-3-amino-4-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid.
What is the SMILES notation for (3R)-3-amino-4-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid?
The canonical SMILES for (3R)-3-amino-4-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid is N[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of (3R)-3-amino-4-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid?
The InChIKey is VSQILWJHLPJYGP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c18-12-3-7-15(8-4-12)26-14-5-1-11(2-6-14)17-20-22-23(21-17)10-13(19)9-16(24)25/h1-8,13H,9-10,19H2,(H,24,25)/t13-/m1/s1.
What are the key properties of (3R)-3-amino-4-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid?
(3R)-3-amino-4-[5-[4-(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 (3R)-3-amino-4-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 118191832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).