3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid

C19H25N5O4 — CID 120700397

IUPAC3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)C(C)n2nnc(-c3ccccc3)n2)(C(=O)O)C1(C)C
InChIInChI=1S/C19H25N5O4/c1-5-28-14-11-19(17(26)27,18(14,3)4)20-16(25)12(2)24-22-15(21-23-24)13-9-7-6-8-10-13/h6-10,12,14H,5,11H2,1-4H3,(H,20,25)(H,26,27)
InChIKeyRRCIYCLKXAKXJW-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.68
Rot. Bonds7

About 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid (PubChem CID 120700397) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid
PubChem CID120700397
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)C(C)n2nnc(-c3ccccc3)n2)(C(=O)O)C1(C)C
InChIInChI=1S/C19H25N5O4/c1-5-28-14-11-19(17(26)27,18(14,3)4)20-16(25)12(2)24-22-15(21-23-24)13-9-7-6-8-10-13/h6-10,12,14H,5,11H2,1-4H3,(H,20,25)(H,26,27)
InChIKeyRRCIYCLKXAKXJW-UHFFFAOYSA-N
XLogP1.68
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(aminomethyl)cyclopentyl]-2-(5-phenyltetrazol-2-yl)propanamide
CID 119568560
3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 120700281
cis-(1R,3S)-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120678868
N-[2-(methylamino)ethyl]-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride
CID 119504464
N-[3-(methylamino)propyl]-2-(5-phenyltetrazol-2-yl)propanamide
CID 119434349
N-(1-amino-4-methylpentan-2-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride
CID 119588881
3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120700438
2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid
CID 119250098
2-(5-phenyltetrazol-2-yl)butanehydrazide
CID 63573923
methyl 3-(5-phenyltetrazol-2-yl)butanoate
CID 43536415
3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid
CID 120699423
N-(2-amino-2-ethylbutyl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride
CID 119644028

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid (CID 120700397) is 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)C(C)n2nnc(-c3ccccc3)n2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid?
The InChIKey is RRCIYCLKXAKXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-5-28-14-11-19(17(26)27,18(14,3)4)20-16(25)12(2)24-22-15(21-23-24)13-9-7-6-8-10-13/h6-10,12,14H,5,11H2,1-4H3,(H,20,25)(H,26,27).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).