3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid

C11H23NO4S — CID 82326382

IUPAC3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid
SMILESCCCCCCN(CC(C)C(=O)O)S(C)(=O)=O
InChIInChI=1S/C11H23NO4S/c1-4-5-6-7-8-12(17(3,15)16)9-10(2)11(13)14/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyPXOYVKMFZMEAOL-UHFFFAOYSA-N
MW265.37 g/mol
LogP1.55
Rot. Bonds9

About 3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid

3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid (PubChem CID 82326382) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is 3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid
PubChem CID82326382
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC Name3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid
SMILESCCCCCCN(CC(C)C(=O)O)S(C)(=O)=O
InChIInChI=1S/C11H23NO4S/c1-4-5-6-7-8-12(17(3,15)16)9-10(2)11(13)14/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyPXOYVKMFZMEAOL-UHFFFAOYSA-N
XLogP1.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
N-ethyl-N-tetradecylmethanesulfonamide
CID 91715481
3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82326460
3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid
CID 82326473
3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid
CID 82328302
3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid
CID 82838542
3-[[butyl(methyl)sulfamoyl]-methylamino]-2-methylpropanoic acid
CID 55007438
2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine
CID 173165058
3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid
CID 82328417
3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid
CID 82323896
2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 67599225
3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328405

Frequently Asked Questions

What is the IUPAC name of 3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid (CID 82326382) is 3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid is CCCCCCN(CC(C)C(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid?
The InChIKey is PXOYVKMFZMEAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO4S/c1-4-5-6-7-8-12(17(3,15)16)9-10(2)11(13)14/h10H,4-9H2,1-3H3,(H,13,14).
What are the key properties of 3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid?
3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid has a molecular weight of 265.37 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82326382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).