3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene

C19H21N5O3 — CID 175163181

IUPAC3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
SMILESCCOc1ccccc1-c1nnn(CC(N)CC(=O)O)n1.c1cc2ccc1-2
InChIInChI=1S/C13H17N5O3.C6H4/c1-2-21-11-6-4-3-5-10(11)13-15-17-18(16-13)8-9(14)7-12(19)20;1-2-6-4-3-5(1)6/h3-6,9H,2,7-8,14H2,1H3,(H,19,20);1-4H
InChIKeyNACMLLRUPGJPTR-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.21
Rot. Bonds7

About 3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene

3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 175163181) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

Compound Name3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
PubChem CID175163181
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
SMILESCCOc1ccccc1-c1nnn(CC(N)CC(=O)O)n1.c1cc2ccc1-2
InChIInChI=1S/C13H17N5O3.C6H4/c1-2-21-11-6-4-3-5-10(11)13-15-17-18(16-13)8-9(14)7-12(19)20;1-2-6-4-3-5(1)6/h3-6,9H,2,7-8,14H2,1H3,(H,19,20);1-4H
InChIKeyNACMLLRUPGJPTR-UHFFFAOYSA-N
XLogP2.21
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene?
The IUPAC name of 3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene (CID 175163181) is 3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene.
What is the SMILES notation for 3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene?
The canonical SMILES for 3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene is CCOc1ccccc1-c1nnn(CC(N)CC(=O)O)n1.c1cc2ccc1-2.
What is the InChIKey of 3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene?
The InChIKey is NACMLLRUPGJPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3.C6H4/c1-2-21-11-6-4-3-5-10(11)13-15-17-18(16-13)8-9(14)7-12(19)20;1-2-6-4-3-5(1)6/h3-6,9H,2,7-8,14H2,1H3,(H,19,20);1-4H.
What are the key properties of 3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene?
3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 367.41 g/mol, XLogP of 2.21, 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-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 175163181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).