3-[[3-(5-methyltetrazol-2-yl)benzoyl]amino]propanoic acid

C12H13N5O3 — CID 168974288

IUPAC3-[[3-(5-methyltetrazol-2-yl)benzoyl]amino]propanoic acid
SMILESCc1nnn(-c2cccc(C(=O)NCCC(=O)O)c2)n1
InChIInChI=1S/C12H13N5O3/c1-8-14-16-17(15-8)10-4-2-3-9(7-10)12(20)13-6-5-11(18)19/h2-4,7H,5-6H2,1H3,(H,13,20)(H,18,19)
InChIKeyPERRFVKIRJKNTM-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.18
Rot. Bonds5

About 3-[[3-(5-methyltetrazol-2-yl)benzoyl]amino]propanoic acid

3-[[3-(5-methyltetrazol-2-yl)benzoyl]amino]propanoic acid (PubChem CID 168974288) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-[[3-(5-methyltetrazol-2-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(5-methyltetrazol-2-yl)benzoyl]amino]propanoic acid
PubChem CID168974288
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name3-[[3-(5-methyltetrazol-2-yl)benzoyl]amino]propanoic acid
SMILESCc1nnn(-c2cccc(C(=O)NCCC(=O)O)c2)n1
InChIInChI=1S/C12H13N5O3/c1-8-14-16-17(15-8)10-4-2-3-9(7-10)12(20)13-6-5-11(18)19/h2-4,7H,5-6H2,1H3,(H,13,20)(H,18,19)
InChIKeyPERRFVKIRJKNTM-UHFFFAOYSA-N
XLogP0.18
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-methyltetrazol-2-yl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(5-methyltetrazol-2-yl)benzoyl]amino]propanoic acid (CID 168974288) is 3-[[3-(5-methyltetrazol-2-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(5-methyltetrazol-2-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(5-methyltetrazol-2-yl)benzoyl]amino]propanoic acid is Cc1nnn(-c2cccc(C(=O)NCCC(=O)O)c2)n1.
What is the InChIKey of 3-[[3-(5-methyltetrazol-2-yl)benzoyl]amino]propanoic acid?
The InChIKey is PERRFVKIRJKNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-8-14-16-17(15-8)10-4-2-3-9(7-10)12(20)13-6-5-11(18)19/h2-4,7H,5-6H2,1H3,(H,13,20)(H,18,19).
What are the key properties of 3-[[3-(5-methyltetrazol-2-yl)benzoyl]amino]propanoic acid?
3-[[3-(5-methyltetrazol-2-yl)benzoyl]amino]propanoic acid has a molecular weight of 275.27 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-methyltetrazol-2-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 168974288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).