2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid

C9H19NO4S2 — CID 15120755

IUPAC2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid
SMILESCC(C)CC(CS)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C9H19NO4S2/c1-7(2)5-8(6-15)9(11)10-3-4-16(12,13)14/h7-8,15H,3-6H2,1-2H3,(H,10,11)(H,12,13,14)
InChIKeyDOUXIURJOKBOJH-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.58
Rot. Bonds7

About 2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid

2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid (PubChem CID 15120755) has the molecular formula C9H19NO4S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid
PubChem CID15120755
Molecular FormulaC9H19NO4S2
Molecular Weight269.39 g/mol
Exact Mass269.08
IUPAC Name2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid
SMILESCC(C)CC(CS)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C9H19NO4S2/c1-7(2)5-8(6-15)9(11)10-3-4-16(12,13)14/h7-8,15H,3-6H2,1-2H3,(H,10,11)(H,12,13,14)
InChIKeyDOUXIURJOKBOJH-UHFFFAOYSA-N
XLogP0.58
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.58
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-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid (CID 15120755) is 2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid is CC(C)CC(CS)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid?
The InChIKey is DOUXIURJOKBOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S2/c1-7(2)5-8(6-15)9(11)10-3-4-16(12,13)14/h7-8,15H,3-6H2,1-2H3,(H,10,11)(H,12,13,14).
What are the key properties of 2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid?
2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid has a molecular weight of 269.39 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 15120755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).