2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid

C8H14N6O3 — CID 80541695

IUPAC2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid
SMILESCC(CCNC(=O)NCc1nn[nH]n1)C(=O)O
InChIInChI=1S/C8H14N6O3/c1-5(7(15)16)2-3-9-8(17)10-4-6-11-13-14-12-6/h5H,2-4H2,1H3,(H,15,16)(H2,9,10,17)(H,11,12,13,14)
InChIKeyOGVZXBSLPQVEOE-UHFFFAOYSA-N
MW242.24 g/mol
LogP-0.89
Rot. Bonds6

About 2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid

2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid (PubChem CID 80541695) has the molecular formula C8H14N6O3 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid
PubChem CID80541695
Molecular FormulaC8H14N6O3
Molecular Weight242.24 g/mol
Exact Mass242.11
IUPAC Name2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid
SMILESCC(CCNC(=O)NCc1nn[nH]n1)C(=O)O
InChIInChI=1S/C8H14N6O3/c1-5(7(15)16)2-3-9-8(17)10-4-6-11-13-14-12-6/h5H,2-4H2,1H3,(H,15,16)(H2,9,10,17)(H,11,12,13,14)
InChIKeyOGVZXBSLPQVEOE-UHFFFAOYSA-N
XLogP-0.89
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid (CID 80541695) is 2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid is CC(CCNC(=O)NCc1nn[nH]n1)C(=O)O.
What is the InChIKey of 2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is OGVZXBSLPQVEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O3/c1-5(7(15)16)2-3-9-8(17)10-4-6-11-13-14-12-6/h5H,2-4H2,1H3,(H,15,16)(H2,9,10,17)(H,11,12,13,14).
What are the key properties of 2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid?
2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 242.24 g/mol, XLogP of -0.89, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 80541695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).