3-[[(2-tert-butyltetrazole-5-carbonyl)amino]methyl]benzoic acid

C14H17N5O3 — CID 136551632

IUPAC3-[[(2-tert-butyltetrazole-5-carbonyl)amino]methyl]benzoic acid
SMILESCC(C)(C)n1nnc(C(=O)NCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H17N5O3/c1-14(2,3)19-17-11(16-18-19)12(20)15-8-9-5-4-6-10(7-9)13(21)22/h4-7H,8H2,1-3H3,(H,15,20)(H,21,22)
InChIKeyUDBCSAIZTCSMFR-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.06
Rot. Bonds4

About 3-[[(2-tert-butyltetrazole-5-carbonyl)amino]methyl]benzoic acid

3-[[(2-tert-butyltetrazole-5-carbonyl)amino]methyl]benzoic acid (PubChem CID 136551632) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-[[(2-tert-butyltetrazole-5-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-tert-butyltetrazole-5-carbonyl)amino]methyl]benzoic acid
PubChem CID136551632
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name3-[[(2-tert-butyltetrazole-5-carbonyl)amino]methyl]benzoic acid
SMILESCC(C)(C)n1nnc(C(=O)NCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H17N5O3/c1-14(2,3)19-17-11(16-18-19)12(20)15-8-9-5-4-6-10(7-9)13(21)22/h4-7H,8H2,1-3H3,(H,15,20)(H,21,22)
InChIKeyUDBCSAIZTCSMFR-UHFFFAOYSA-N
XLogP1.06
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-tert-butyltetrazole-5-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-tert-butyltetrazole-5-carbonyl)amino]methyl]benzoic acid (CID 136551632) is 3-[[(2-tert-butyltetrazole-5-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-tert-butyltetrazole-5-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-tert-butyltetrazole-5-carbonyl)amino]methyl]benzoic acid is CC(C)(C)n1nnc(C(=O)NCc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[(2-tert-butyltetrazole-5-carbonyl)amino]methyl]benzoic acid?
The InChIKey is UDBCSAIZTCSMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-14(2,3)19-17-11(16-18-19)12(20)15-8-9-5-4-6-10(7-9)13(21)22/h4-7H,8H2,1-3H3,(H,15,20)(H,21,22).
What are the key properties of 3-[[(2-tert-butyltetrazole-5-carbonyl)amino]methyl]benzoic acid?
3-[[(2-tert-butyltetrazole-5-carbonyl)amino]methyl]benzoic acid has a molecular weight of 303.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-tert-butyltetrazole-5-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 136551632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).