3-[ethyl-[2-(tetrazol-1-yl)acetyl]amino]propanoic acid

C8H13N5O3 — CID 61007985

IUPAC3-[ethyl-[2-(tetrazol-1-yl)acetyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Cn1cnnn1
InChIInChI=1S/C8H13N5O3/c1-2-12(4-3-8(15)16)7(14)5-13-6-9-10-11-13/h6H,2-5H2,1H3,(H,15,16)
InChIKeyNJDFAINYFQQDQO-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.00
Rot. Bonds6

About 3-[ethyl-[2-(tetrazol-1-yl)acetyl]amino]propanoic acid

3-[ethyl-[2-(tetrazol-1-yl)acetyl]amino]propanoic acid (PubChem CID 61007985) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-[ethyl-[2-(tetrazol-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(tetrazol-1-yl)acetyl]amino]propanoic acid
PubChem CID61007985
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name3-[ethyl-[2-(tetrazol-1-yl)acetyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Cn1cnnn1
InChIInChI=1S/C8H13N5O3/c1-2-12(4-3-8(15)16)7(14)5-13-6-9-10-11-13/h6H,2-5H2,1H3,(H,15,16)
InChIKeyNJDFAINYFQQDQO-UHFFFAOYSA-N
XLogP-1.00
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(tetrazol-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[2-(tetrazol-1-yl)acetyl]amino]propanoic acid (CID 61007985) is 3-[ethyl-[2-(tetrazol-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(tetrazol-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[2-(tetrazol-1-yl)acetyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)Cn1cnnn1.
What is the InChIKey of 3-[ethyl-[2-(tetrazol-1-yl)acetyl]amino]propanoic acid?
The InChIKey is NJDFAINYFQQDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-2-12(4-3-8(15)16)7(14)5-13-6-9-10-11-13/h6H,2-5H2,1H3,(H,15,16).
What are the key properties of 3-[ethyl-[2-(tetrazol-1-yl)acetyl]amino]propanoic acid?
3-[ethyl-[2-(tetrazol-1-yl)acetyl]amino]propanoic acid has a molecular weight of 227.22 g/mol, XLogP of -1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(tetrazol-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 61007985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).