(2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid

C14H18N4O4S — CID 58543295

IUPAC(2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid
SMILESO=C(O)[C@@H](CCCn1cnnn1)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H18N4O4S/c19-14(20)13(7-4-8-18-11-15-16-17-18)10-23(21,22)9-12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,19,20)/t13-/m0/s1
InChIKeyIPSSKVHODTXAEU-ZDUSSCGKSA-N
MW338.39 g/mol
LogP0.77
Rot. Bonds9

About (2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid

(2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid (PubChem CID 58543295) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is (2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid
PubChem CID58543295
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name(2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid
SMILESO=C(O)[C@@H](CCCn1cnnn1)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H18N4O4S/c19-14(20)13(7-4-8-18-11-15-16-17-18)10-23(21,22)9-12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,19,20)/t13-/m0/s1
InChIKeyIPSSKVHODTXAEU-ZDUSSCGKSA-N
XLogP0.77
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid?
The IUPAC name of (2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid (CID 58543295) is (2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid.
What is the SMILES notation for (2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid?
The canonical SMILES for (2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid is O=C(O)[C@@H](CCCn1cnnn1)CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid?
The InChIKey is IPSSKVHODTXAEU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N4O4S/c19-14(20)13(7-4-8-18-11-15-16-17-18)10-23(21,22)9-12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,19,20)/t13-/m0/s1.
What are the key properties of (2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid?
(2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid has a molecular weight of 338.39 g/mol, XLogP of 0.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid is sourced from PubChem (CID 58543295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).