3-cyclopentyl-2-[4-(dimethylamino)-2-prop-2-enylsulfonylimidazol-1-yl]propanoic acid

C16H25N3O4S — CID 174624143

IUPAC3-cyclopentyl-2-[4-(dimethylamino)-2-prop-2-enylsulfonylimidazol-1-yl]propanoic acid
SMILESC=CCS(=O)(=O)c1nc(N(C)C)cn1C(CC1CCCC1)C(=O)O
InChIInChI=1S/C16H25N3O4S/c1-4-9-24(22,23)16-17-14(18(2)3)11-19(16)13(15(20)21)10-12-7-5-6-8-12/h4,11-13H,1,5-10H2,2-3H3,(H,20,21)
InChIKeyNDZGTPSHHPORPN-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.11
Rot. Bonds8

About 3-cyclopentyl-2-[4-(dimethylamino)-2-prop-2-enylsulfonylimidazol-1-yl]propanoic acid

3-cyclopentyl-2-[4-(dimethylamino)-2-prop-2-enylsulfonylimidazol-1-yl]propanoic acid (PubChem CID 174624143) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-cyclopentyl-2-[4-(dimethylamino)-2-prop-2-enylsulfonylimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclopentyl-2-[4-(dimethylamino)-2-prop-2-enylsulfonylimidazol-1-yl]propanoic acid
PubChem CID174624143
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name3-cyclopentyl-2-[4-(dimethylamino)-2-prop-2-enylsulfonylimidazol-1-yl]propanoic acid
SMILESC=CCS(=O)(=O)c1nc(N(C)C)cn1C(CC1CCCC1)C(=O)O
InChIInChI=1S/C16H25N3O4S/c1-4-9-24(22,23)16-17-14(18(2)3)11-19(16)13(15(20)21)10-12-7-5-6-8-12/h4,11-13H,1,5-10H2,2-3H3,(H,20,21)
InChIKeyNDZGTPSHHPORPN-UHFFFAOYSA-N
XLogP2.11
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-[4-(dimethylamino)-2-prop-2-enylsulfonylimidazol-1-yl]propanoic acid?
The IUPAC name of 3-cyclopentyl-2-[4-(dimethylamino)-2-prop-2-enylsulfonylimidazol-1-yl]propanoic acid (CID 174624143) is 3-cyclopentyl-2-[4-(dimethylamino)-2-prop-2-enylsulfonylimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-cyclopentyl-2-[4-(dimethylamino)-2-prop-2-enylsulfonylimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-cyclopentyl-2-[4-(dimethylamino)-2-prop-2-enylsulfonylimidazol-1-yl]propanoic acid is C=CCS(=O)(=O)c1nc(N(C)C)cn1C(CC1CCCC1)C(=O)O.
What is the InChIKey of 3-cyclopentyl-2-[4-(dimethylamino)-2-prop-2-enylsulfonylimidazol-1-yl]propanoic acid?
The InChIKey is NDZGTPSHHPORPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-4-9-24(22,23)16-17-14(18(2)3)11-19(16)13(15(20)21)10-12-7-5-6-8-12/h4,11-13H,1,5-10H2,2-3H3,(H,20,21).
What are the key properties of 3-cyclopentyl-2-[4-(dimethylamino)-2-prop-2-enylsulfonylimidazol-1-yl]propanoic acid?
3-cyclopentyl-2-[4-(dimethylamino)-2-prop-2-enylsulfonylimidazol-1-yl]propanoic acid has a molecular weight of 355.46 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-[4-(dimethylamino)-2-prop-2-enylsulfonylimidazol-1-yl]propanoic acid is sourced from PubChem (CID 174624143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).