3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid

C9H16N6O4 — CID 114227175

IUPAC3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid
SMILESCCOC(CNC(=O)NCc1nn[nH]n1)CC(=O)O
InChIInChI=1S/C9H16N6O4/c1-2-19-6(3-8(16)17)4-10-9(18)11-5-7-12-14-15-13-7/h6H,2-5H2,1H3,(H,16,17)(H2,10,11,18)(H,12,13,14,15)
InChIKeyVAGNZXJKVDIKPF-UHFFFAOYSA-N
MW272.27 g/mol
LogP-1.12
Rot. Bonds8

About 3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid

3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid (PubChem CID 114227175) has the molecular formula C9H16N6O4 and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid
PubChem CID114227175
Molecular FormulaC9H16N6O4
Molecular Weight272.27 g/mol
Exact Mass272.12
IUPAC Name3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid
SMILESCCOC(CNC(=O)NCc1nn[nH]n1)CC(=O)O
InChIInChI=1S/C9H16N6O4/c1-2-19-6(3-8(16)17)4-10-9(18)11-5-7-12-14-15-13-7/h6H,2-5H2,1H3,(H,16,17)(H2,10,11,18)(H,12,13,14,15)
InChIKeyVAGNZXJKVDIKPF-UHFFFAOYSA-N
XLogP-1.12
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2H-tetrazol-5-ylmethylcarbamoylamino)methyl]pentanoic acid
CID 65222804
4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid
CID 114227219
2-methyl-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid
CID 80541695
2-[carboxymethyl(2H-tetrazol-5-ylmethylcarbamoyl)amino]acetic acid
CID 63645154
1-amino-1-ethyl-3-(2H-tetrazol-5-ylmethyl)urea
CID 118248215
3-ethoxy-4-[(4-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid
CID 114226921
4-(2-aminopentanoylamino)-3-ethoxybutanoic acid
CID 114227038
2-[4-(2H-tetrazol-5-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 63771362
2-(2H-tetrazol-5-ylmethylamino)butanoic acid
CID 115353295
3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid
CID 114227057
4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid
CID 114226857
4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158686

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid (CID 114227175) is 3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid is CCOC(CNC(=O)NCc1nn[nH]n1)CC(=O)O.
What is the InChIKey of 3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is VAGNZXJKVDIKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O4/c1-2-19-6(3-8(16)17)4-10-9(18)11-5-7-12-14-15-13-7/h6H,2-5H2,1H3,(H,16,17)(H2,10,11,18)(H,12,13,14,15).
What are the key properties of 3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid?
3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 272.27 g/mol, XLogP of -1.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 114227175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).