4-[2-methylsulfonylethyl(propan-2-yl)amino]butanoic acid

C10H21NO4S — CID 60915577

IUPAC4-[2-methylsulfonylethyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CCS(C)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-9(2)11(6-4-5-10(12)13)7-8-16(3,14)15/h9H,4-8H2,1-3H3,(H,12,13)
InChIKeyXQTXAJOKKLZIQR-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.61
Rot. Bonds8

About 4-[2-methylsulfonylethyl(propan-2-yl)amino]butanoic acid

4-[2-methylsulfonylethyl(propan-2-yl)amino]butanoic acid (PubChem CID 60915577) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-[2-methylsulfonylethyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[2-methylsulfonylethyl(propan-2-yl)amino]butanoic acid
PubChem CID60915577
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name4-[2-methylsulfonylethyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CCS(C)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-9(2)11(6-4-5-10(12)13)7-8-16(3,14)15/h9H,4-8H2,1-3H3,(H,12,13)
InChIKeyXQTXAJOKKLZIQR-UHFFFAOYSA-N
XLogP0.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[Propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
CID 83067801
3-[4-(Dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid
CID 21348289
3-((3-Carboxypropyl)dimethylammonio)propane-1-sulfonate
CID 56969966
3-Carboxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 56969967
3-Carboxypropyl-dimethyl-(2-sulfoethyl)azanium
CID 89434832
2-[3-Carboxypropyl(dimethyl)azaniumyl]ethanesulfonate
CID 140741616
4-[Bis(3-sulfopropyl)amino]butanoic acid
CID 162697358
3-[3-Carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate
CID 162697380
Levocarnitine Impurity 7
CID 13800331
(3-Carboxy-2-sulfopropyl)-trimethylazanium
CID 13800332
4-[2-(Dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]butanoic acid
CID 20984123
4-[(1,1-Dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid
CID 20984717

Frequently Asked Questions

What is the IUPAC name of 4-[2-methylsulfonylethyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[2-methylsulfonylethyl(propan-2-yl)amino]butanoic acid (CID 60915577) is 4-[2-methylsulfonylethyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[2-methylsulfonylethyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[2-methylsulfonylethyl(propan-2-yl)amino]butanoic acid is CC(C)N(CCCC(=O)O)CCS(C)(=O)=O.
What is the InChIKey of 4-[2-methylsulfonylethyl(propan-2-yl)amino]butanoic acid?
The InChIKey is XQTXAJOKKLZIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-9(2)11(6-4-5-10(12)13)7-8-16(3,14)15/h9H,4-8H2,1-3H3,(H,12,13).
What are the key properties of 4-[2-methylsulfonylethyl(propan-2-yl)amino]butanoic acid?
4-[2-methylsulfonylethyl(propan-2-yl)amino]butanoic acid has a molecular weight of 251.35 g/mol, XLogP of 0.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methylsulfonylethyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 60915577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).