2-(butylcarbamoylamino)-4-methylsulfonylbutanoic acid

C10H20N2O5S — CID 43210528

IUPAC2-(butylcarbamoylamino)-4-methylsulfonylbutanoic acid
SMILESCCCCNC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H20N2O5S/c1-3-4-6-11-10(15)12-8(9(13)14)5-7-18(2,16)17/h8H,3-7H2,1-2H3,(H,13,14)(H2,11,12,15)
InChIKeyJJBATDQZWOUMKN-UHFFFAOYSA-N
MW280.35 g/mol
LogP-0.03
Rot. Bonds8

About 2-(butylcarbamoylamino)-4-methylsulfonylbutanoic acid

2-(butylcarbamoylamino)-4-methylsulfonylbutanoic acid (PubChem CID 43210528) has the molecular formula C10H20N2O5S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(butylcarbamoylamino)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(butylcarbamoylamino)-4-methylsulfonylbutanoic acid
PubChem CID43210528
Molecular FormulaC10H20N2O5S
Molecular Weight280.35 g/mol
Exact Mass280.11
IUPAC Name2-(butylcarbamoylamino)-4-methylsulfonylbutanoic acid
SMILESCCCCNC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H20N2O5S/c1-3-4-6-11-10(15)12-8(9(13)14)5-7-18(2,16)17/h8H,3-7H2,1-2H3,(H,13,14)(H2,11,12,15)
InChIKeyJJBATDQZWOUMKN-UHFFFAOYSA-N
XLogP-0.03
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(butylcarbamoylamino)-4-methylsulfonylbutanoic acid (CID 43210528) is 2-(butylcarbamoylamino)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(butylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(butylcarbamoylamino)-4-methylsulfonylbutanoic acid is CCCCNC(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-(butylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The InChIKey is JJBATDQZWOUMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O5S/c1-3-4-6-11-10(15)12-8(9(13)14)5-7-18(2,16)17/h8H,3-7H2,1-2H3,(H,13,14)(H2,11,12,15).
What are the key properties of 2-(butylcarbamoylamino)-4-methylsulfonylbutanoic acid?
2-(butylcarbamoylamino)-4-methylsulfonylbutanoic acid has a molecular weight of 280.35 g/mol, XLogP of -0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamoylamino)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43210528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).