2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid

C9H17NO5S — CID 107768656

IUPAC2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid
SMILESCOCC(C)S(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-6(4-15-3)16(14)5-8(9(12)13)10-7(2)11/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyJJPQKJZIGBZIQG-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.64
Rot. Bonds7

About 2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid

2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid (PubChem CID 107768656) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid
PubChem CID107768656
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid
SMILESCOCC(C)S(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-6(4-15-3)16(14)5-8(9(12)13)10-7(2)11/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyJJPQKJZIGBZIQG-UHFFFAOYSA-N
XLogP-0.64
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-butan-2-ylsulfinylpropanoic acid
CID 64583711
(2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 107775595
2-acetamido-3-(difluoromethylsulfinyl)propanoic acid
CID 107768785
2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid
CID 107768730
2-acetamido-3-[(3-methoxy-2-methylpropyl)amino]propanoic acid
CID 64582080
2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
CID 107753296
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540
2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid
CID 107768767
2-acetamido-3-(2-ethylbutylsulfinyl)propanoic acid
CID 107768616
2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
CID 107768598
2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
CID 107768665
(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid
CID 107775631

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid (CID 107768656) is 2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid is COCC(C)S(=O)CC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid?
The InChIKey is JJPQKJZIGBZIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-6(4-15-3)16(14)5-8(9(12)13)10-7(2)11/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid?
2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid has a molecular weight of 251.30 g/mol, XLogP of -0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid is sourced from PubChem (CID 107768656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).