(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid

C13H15N5O4S — CID 144957543

IUPAC(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(S(=O)(=O)C2CC2)nc1)c1nn[nH]n1
InChIInChI=1S/C13H15N5O4S/c19-12(20)6-9(13-15-17-18-16-13)5-8-1-4-11(14-7-8)23(21,22)10-2-3-10/h1,4,7,9-10H,2-3,5-6H2,(H,19,20)(H,15,16,17,18)/t9-/m0/s1
InChIKeyADJJDDXLEFYSRC-VIFPVBQESA-N
MW337.36 g/mol
LogP0.33
Rot. Bonds7

About (3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid

(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid (PubChem CID 144957543) has the molecular formula C13H15N5O4S and a molecular weight of 337.36 g/mol. Its IUPAC name is (3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid
PubChem CID144957543
Molecular FormulaC13H15N5O4S
Molecular Weight337.36 g/mol
Exact Mass337.08
IUPAC Name(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(S(=O)(=O)C2CC2)nc1)c1nn[nH]n1
InChIInChI=1S/C13H15N5O4S/c19-12(20)6-9(13-15-17-18-16-13)5-8-1-4-11(14-7-8)23(21,22)10-2-3-10/h1,4,7,9-10H,2-3,5-6H2,(H,19,20)(H,15,16,17,18)/t9-/m0/s1
InChIKeyADJJDDXLEFYSRC-VIFPVBQESA-N
XLogP0.33
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid?
The IUPAC name of (3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid (CID 144957543) is (3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid.
What is the SMILES notation for (3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid?
The canonical SMILES for (3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid is O=C(O)C[C@H](Cc1ccc(S(=O)(=O)C2CC2)nc1)c1nn[nH]n1.
What is the InChIKey of (3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid?
The InChIKey is ADJJDDXLEFYSRC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15N5O4S/c19-12(20)6-9(13-15-17-18-16-13)5-8-1-4-11(14-7-8)23(21,22)10-2-3-10/h1,4,7,9-10H,2-3,5-6H2,(H,19,20)(H,15,16,17,18)/t9-/m0/s1.
What are the key properties of (3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid?
(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid has a molecular weight of 337.36 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 144957543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).