3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid

C16H21NO4S — CID 58935723

IUPAC3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid
SMILESO=C(O)C(CC1CCCC1)c1ccc(S(=O)(=O)C2CC2)nc1
InChIInChI=1S/C16H21NO4S/c18-16(19)14(9-11-3-1-2-4-11)12-5-8-15(17-10-12)22(20,21)13-6-7-13/h5,8,10-11,13-14H,1-4,6-7,9H2,(H,18,19)
InChIKeyUSTNEQYPTPJYCC-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.77
Rot. Bonds6

About 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid

3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid (PubChem CID 58935723) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid
PubChem CID58935723
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid
SMILESO=C(O)C(CC1CCCC1)c1ccc(S(=O)(=O)C2CC2)nc1
InChIInChI=1S/C16H21NO4S/c18-16(19)14(9-11-3-1-2-4-11)12-5-8-15(17-10-12)22(20,21)13-6-7-13/h5,8,10-11,13-14H,1-4,6-7,9H2,(H,18,19)
InChIKeyUSTNEQYPTPJYCC-UHFFFAOYSA-N
XLogP2.77
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid?
The IUPAC name of 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid (CID 58935723) is 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid is O=C(O)C(CC1CCCC1)c1ccc(S(=O)(=O)C2CC2)nc1.
What is the InChIKey of 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid?
The InChIKey is USTNEQYPTPJYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c18-16(19)14(9-11-3-1-2-4-11)12-5-8-15(17-10-12)22(20,21)13-6-7-13/h5,8,10-11,13-14H,1-4,6-7,9H2,(H,18,19).
What are the key properties of 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid?
3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid has a molecular weight of 323.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid is sourced from PubChem (CID 58935723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).