2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid

C10H18N2O5S — CID 107768730

IUPAC2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid
SMILESCCNC(=O)C(C)S(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-4-11-9(14)6(2)18(17)5-8(10(15)16)12-7(3)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyZINMUBRUOZFVLE-UHFFFAOYSA-N
MW278.33 g/mol
LogP-1.15
Rot. Bonds7

About 2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid

2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid (PubChem CID 107768730) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid
PubChem CID107768730
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid
SMILESCCNC(=O)C(C)S(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-4-11-9(14)6(2)18(17)5-8(10(15)16)12-7(3)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyZINMUBRUOZFVLE-UHFFFAOYSA-N
XLogP-1.15
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-butan-2-ylsulfinylpropanoic acid
CID 64583711
2-acetamido-3-(difluoromethylsulfinyl)propanoic acid
CID 107768785
2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid
CID 107768656
2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
CID 107753296
2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid
CID 107768767
2-acetamido-3-(2-ethylbutylsulfinyl)propanoic acid
CID 107768616
2-acetamido-5-(ethylamino)-5-oxopentanoic acid
CID 158833796
3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
CID 64915564
2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
CID 107768598
2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
CID 107768665
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid?
The IUPAC name of 2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid (CID 107768730) is 2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid is CCNC(=O)C(C)S(=O)CC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid?
The InChIKey is ZINMUBRUOZFVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-4-11-9(14)6(2)18(17)5-8(10(15)16)12-7(3)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16).
What are the key properties of 2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid?
2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid has a molecular weight of 278.33 g/mol, XLogP of -1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid is sourced from PubChem (CID 107768730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).