(2R)-3-phenyl-2-(tetrazol-1-yl)propanoic acid;hydrate

C10H12N4O3 — CID 139079910

IUPAC(2R)-3-phenyl-2-(tetrazol-1-yl)propanoic acid;hydrate
SMILESO.O=C(O)[C@@H](Cc1ccccc1)n1cnnn1
InChIInChI=1S/C10H10N4O2.H2O/c15-10(16)9(14-7-11-12-13-14)6-8-4-2-1-3-5-8;/h1-5,7,9H,6H2,(H,15,16);1H2/t9-;/m1./s1
InChIKeyZIKDSAWTOMABOZ-SBSPUUFOSA-N
MW236.23 g/mol
LogP-0.28
Rot. Bonds4

About (2R)-3-phenyl-2-(tetrazol-1-yl)propanoic acid;hydrate

(2R)-3-phenyl-2-(tetrazol-1-yl)propanoic acid;hydrate (PubChem CID 139079910) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is (2R)-3-phenyl-2-(tetrazol-1-yl)propanoic acid;hydrate.

Molecular Properties

Compound Name(2R)-3-phenyl-2-(tetrazol-1-yl)propanoic acid;hydrate
PubChem CID139079910
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name(2R)-3-phenyl-2-(tetrazol-1-yl)propanoic acid;hydrate
SMILESO.O=C(O)[C@@H](Cc1ccccc1)n1cnnn1
InChIInChI=1S/C10H10N4O2.H2O/c15-10(16)9(14-7-11-12-13-14)6-8-4-2-1-3-5-8;/h1-5,7,9H,6H2,(H,15,16);1H2/t9-;/m1./s1
InChIKeyZIKDSAWTOMABOZ-SBSPUUFOSA-N
XLogP-0.28
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-(tetrazol-1-yl)propanoic acid;hydrate?
The IUPAC name of (2R)-3-phenyl-2-(tetrazol-1-yl)propanoic acid;hydrate (CID 139079910) is (2R)-3-phenyl-2-(tetrazol-1-yl)propanoic acid;hydrate.
What is the SMILES notation for (2R)-3-phenyl-2-(tetrazol-1-yl)propanoic acid;hydrate?
The canonical SMILES for (2R)-3-phenyl-2-(tetrazol-1-yl)propanoic acid;hydrate is O.O=C(O)[C@@H](Cc1ccccc1)n1cnnn1.
What is the InChIKey of (2R)-3-phenyl-2-(tetrazol-1-yl)propanoic acid;hydrate?
The InChIKey is ZIKDSAWTOMABOZ-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H10N4O2.H2O/c15-10(16)9(14-7-11-12-13-14)6-8-4-2-1-3-5-8;/h1-5,7,9H,6H2,(H,15,16);1H2/t9-;/m1./s1.
What are the key properties of (2R)-3-phenyl-2-(tetrazol-1-yl)propanoic acid;hydrate?
(2R)-3-phenyl-2-(tetrazol-1-yl)propanoic acid;hydrate has a molecular weight of 236.23 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-(tetrazol-1-yl)propanoic acid;hydrate is sourced from PubChem (CID 139079910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).