2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid

C15H19N5O3 — CID 119250098

IUPAC2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid
SMILESCC(C(=O)NCC(C)(C)C(=O)O)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C15H19N5O3/c1-10(13(21)16-9-15(2,3)14(22)23)20-18-12(17-19-20)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,21)(H,22,23)
InChIKeyOAGYAKKCTMSUSR-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.13
Rot. Bonds6

About 2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid

2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid (PubChem CID 119250098) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid
PubChem CID119250098
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid
SMILESCC(C(=O)NCC(C)(C)C(=O)O)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C15H19N5O3/c1-10(13(21)16-9-15(2,3)14(22)23)20-18-12(17-19-20)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,21)(H,22,23)
InChIKeyOAGYAKKCTMSUSR-UHFFFAOYSA-N
XLogP1.13
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-2-ethylbutyl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride
CID 119644028
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
2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid
CID 119233917
N-(1-amino-4-methylpentan-2-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride
CID 119588881
2-(5-phenyltetrazol-2-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 86908769
N-(2-methylphenyl)-2-(5-phenyltetrazol-2-yl)propanamide
CID 84602572
(2R)-N-(1-tert-butylpyrazol-4-yl)-2-(5-phenyltetrazol-2-yl)propanamide
CID 96560248
N-[3-(hydroxymethyl)phenyl]-2-(5-phenyltetrazol-2-yl)propanamide
CID 111487110
N-[1-(aminomethyl)cyclopentyl]-2-(5-phenyltetrazol-2-yl)propanamide
CID 119568560
2-(5-phenyltetrazol-2-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 75440170
cis-(1R,3S)-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120678868

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid (CID 119250098) is 2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid is CC(C(=O)NCC(C)(C)C(=O)O)n1nnc(-c2ccccc2)n1.
What is the InChIKey of 2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid?
The InChIKey is OAGYAKKCTMSUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-10(13(21)16-9-15(2,3)14(22)23)20-18-12(17-19-20)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,21)(H,22,23).
What are the key properties of 2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid?
2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid has a molecular weight of 317.35 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 119250098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).