2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid

C13H28N2O4S — CID 79858080

IUPAC2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CC(C)N(C)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H28N2O4S/c1-10(2)14-13(4,12(16)17)9-11(3)15(5)7-8-20(6,18)19/h10-11,14H,7-9H2,1-6H3,(H,16,17)
InChIKeyQVHIULUUHIHAOT-UHFFFAOYSA-N
MW308.44 g/mol
LogP0.58
Rot. Bonds9

About 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid

2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid (PubChem CID 79858080) has the molecular formula C13H28N2O4S and a molecular weight of 308.44 g/mol. Its IUPAC name is 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid
PubChem CID79858080
Molecular FormulaC13H28N2O4S
Molecular Weight308.44 g/mol
Exact Mass308.18
IUPAC Name2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CC(C)N(C)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H28N2O4S/c1-10(2)14-13(4,12(16)17)9-11(3)15(5)7-8-20(6,18)19/h10-11,14H,7-9H2,1-6H3,(H,16,17)
InChIKeyQVHIULUUHIHAOT-UHFFFAOYSA-N
XLogP0.58
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[ethyl(methyl)amino]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64727241
2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]-2-(propan-2-ylamino)pentanoic acid
CID 81074022
2-(ethylamino)-4-[ethyl(methyl)amino]-2-methylpentanoic acid
CID 64727236
4-[cycloheptyl(methyl)amino]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64711759
2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 55246988
methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate
CID 79850833
2-amino-2-methyl-4-[methyl(2-methylsulfonylethyl)amino]pentanenitrile
CID 79849868
2-(ethylamino)-2-methyl-4-[methyl(2-methylsulfonylethyl)amino]pentanenitrile
CID 79858456
4-[2-ethoxyethyl(methyl)amino]-2-methyl-2-(propan-2-ylamino)pentanamide
CID 81061737
4-[ethyl(methyl)amino]-2-methyl-2-(propylamino)pentanoic acid
CID 64727424
ethyl 2-methyl-4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)pentanoate
CID 64710729
ethyl 4-[2-ethoxyethyl(methyl)amino]-2-methyl-2-(propan-2-ylamino)pentanoate
CID 81044614

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid (CID 79858080) is 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid is CC(C)NC(C)(CC(C)N(C)CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is QVHIULUUHIHAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O4S/c1-10(2)14-13(4,12(16)17)9-11(3)15(5)7-8-20(6,18)19/h10-11,14H,7-9H2,1-6H3,(H,16,17).
What are the key properties of 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid?
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 308.44 g/mol, XLogP of 0.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 79858080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).