2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid

C7H12N2O5S — CID 107768598

IUPAC2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
SMILESCC(=O)NC(CS(=O)CC(N)=O)C(=O)O
InChIInChI=1S/C7H12N2O5S/c1-4(10)9-5(7(12)13)2-15(14)3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)
InChIKeyBHBRUARCCHKEKC-UHFFFAOYSA-N
MW236.25 g/mol
LogP-2.19
Rot. Bonds6

About 2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid

2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid (PubChem CID 107768598) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
PubChem CID107768598
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Name2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
SMILESCC(=O)NC(CS(=O)CC(N)=O)C(=O)O
InChIInChI=1S/C7H12N2O5S/c1-4(10)9-5(7(12)13)2-15(14)3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)
InChIKeyBHBRUARCCHKEKC-UHFFFAOYSA-N
XLogP-2.19
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-2.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-acetamido-3-(3-amino-3-oxopropyl)sulfinylpropanoic acid
CID 107775462
2-acetamido-3-(2-ethylbutylsulfinyl)propanoic acid
CID 107768616
2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
CID 107753296
(2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid
CID 107775508
2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid
CID 107768624
(2R)-2-acetamido-3-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 107775688
(2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 107775595
2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
CID 107768665
2-acetamido-3-(difluoromethylsulfinyl)propanoic acid
CID 107768785
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540
2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
CID 107768721

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid?
The IUPAC name of 2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid (CID 107768598) is 2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid is CC(=O)NC(CS(=O)CC(N)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid?
The InChIKey is BHBRUARCCHKEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O5S/c1-4(10)9-5(7(12)13)2-15(14)3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13).
What are the key properties of 2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid?
2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid has a molecular weight of 236.25 g/mol, XLogP of -2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid is sourced from PubChem (CID 107768598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).