methyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate

C10H21NO4S — CID 134372977

IUPACmethyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate
SMILESCCCNCCC(C)(C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-5-7-11-8-6-10(2,9(12)15-3)16(4,13)14/h11H,5-8H2,1-4H3
InChIKeyLUFWEPKSPYUVKJ-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.35
Rot. Bonds7

About methyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate

methyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate (PubChem CID 134372977) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is methyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate
PubChem CID134372977
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate
SMILESCCCNCCC(C)(C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-5-7-11-8-6-10(2,9(12)15-3)16(4,13)14/h11H,5-8H2,1-4H3
InChIKeyLUFWEPKSPYUVKJ-UHFFFAOYSA-N
XLogP0.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate?
The IUPAC name of methyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate (CID 134372977) is methyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate.
What is the SMILES notation for methyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate?
The canonical SMILES for methyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate is CCCNCCC(C)(C(=O)OC)S(C)(=O)=O.
What is the InChIKey of methyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate?
The InChIKey is LUFWEPKSPYUVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-5-7-11-8-6-10(2,9(12)15-3)16(4,13)14/h11H,5-8H2,1-4H3.
What are the key properties of methyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate?
methyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate has a molecular weight of 251.35 g/mol, XLogP of 0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate is sourced from PubChem (CID 134372977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).