2-[[5-phenyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid

C14H21NO4S2 — CID 15120754

IUPAC2-[[5-phenyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)C(CS)CCCc1ccccc1
InChIInChI=1S/C14H21NO4S2/c16-14(15-9-10-21(17,18)19)13(11-20)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13,20H,4,7-11H2,(H,15,16)(H,17,18,19)
InChIKeyCQQVIDQRMWAWPX-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.56
Rot. Bonds9

About 2-[[5-phenyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid

2-[[5-phenyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid (PubChem CID 15120754) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[[5-phenyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[5-phenyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid
PubChem CID15120754
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name2-[[5-phenyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)C(CS)CCCc1ccccc1
InChIInChI=1S/C14H21NO4S2/c16-14(15-9-10-21(17,18)19)13(11-20)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13,20H,4,7-11H2,(H,15,16)(H,17,18,19)
InChIKeyCQQVIDQRMWAWPX-UHFFFAOYSA-N
XLogP1.56
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-phenyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[5-phenyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid (CID 15120754) is 2-[[5-phenyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[5-phenyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[5-phenyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid is O=C(NCCS(=O)(=O)O)C(CS)CCCc1ccccc1.
What is the InChIKey of 2-[[5-phenyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid?
The InChIKey is CQQVIDQRMWAWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c16-14(15-9-10-21(17,18)19)13(11-20)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13,20H,4,7-11H2,(H,15,16)(H,17,18,19).
What are the key properties of 2-[[5-phenyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid?
2-[[5-phenyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid has a molecular weight of 331.46 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-phenyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 15120754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).