2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid

C11H21NO4S — CID 107768665

IUPAC2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
SMILESCC(=O)NC(CS(=O)CCCC(C)C)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-8(2)5-4-6-17(16)7-10(11(14)15)12-9(3)13/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyZZRCLKIHKUQFAX-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.76
Rot. Bonds8

About 2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid

2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid (PubChem CID 107768665) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
PubChem CID107768665
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
SMILESCC(=O)NC(CS(=O)CCCC(C)C)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-8(2)5-4-6-17(16)7-10(11(14)15)12-9(3)13/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyZZRCLKIHKUQFAX-UHFFFAOYSA-N
XLogP0.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
CID 107768721
(2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid
CID 114000114
2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid
CID 107768624
(2R)-2-acetamido-3-(3-amino-3-oxopropyl)sulfinylpropanoic acid
CID 107775462
2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
CID 107753296
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540
(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid
CID 114000133
2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid
CID 107768805
(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid
CID 107775631
2-acetamido-3-(2-ethylbutylsulfinyl)propanoic acid
CID 107768616
2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
CID 107768598
(2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid
CID 114000131

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid (CID 107768665) is 2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid is CC(=O)NC(CS(=O)CCCC(C)C)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid?
The InChIKey is ZZRCLKIHKUQFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-8(2)5-4-6-17(16)7-10(11(14)15)12-9(3)13/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid?
2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid has a molecular weight of 263.36 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid is sourced from PubChem (CID 107768665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).