(2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid

C13H22N2O5S — CID 107775508

IUPAC(2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid
SMILESCC(=O)N[C@@H](CS(=O)CC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C13H22N2O5S/c1-10(16)14-11(13(18)19)8-21(20)9-12(17)15-6-4-2-3-5-7-15/h11H,2-9H2,1H3,(H,14,16)(H,18,19)/t11-,21?/m0/s1
InChIKeyRXDLIWUDAFONFL-QHIQZGGMSA-N
MW318.39 g/mol
LogP-0.27
Rot. Bonds6

About (2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid

(2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid (PubChem CID 107775508) has the molecular formula C13H22N2O5S and a molecular weight of 318.39 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid
PubChem CID107775508
Molecular FormulaC13H22N2O5S
Molecular Weight318.39 g/mol
Exact Mass318.12
IUPAC Name(2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid
SMILESCC(=O)N[C@@H](CS(=O)CC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C13H22N2O5S/c1-10(16)14-11(13(18)19)8-21(20)9-12(17)15-6-4-2-3-5-7-15/h11H,2-9H2,1H3,(H,14,16)(H,18,19)/t11-,21?/m0/s1
InChIKeyRXDLIWUDAFONFL-QHIQZGGMSA-N
XLogP-0.27
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
CID 107768598
ethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate
CID 114236065
2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfinylpropanoic acid
CID 64915552
2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid
CID 107913269
(2R)-2-acetamido-3-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 107775688
2-acetamido-3-(2-ethylbutylsulfinyl)propanoic acid
CID 107768616
2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
CID 107753296
2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid
CID 107768624
(2R)-2-acetamido-3-(3-amino-3-oxopropyl)sulfinylpropanoic acid
CID 107775462
(2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 107775595
2-[2-cyclopropyl-2-(ethylamino)ethyl]sulfinyl-1-pyrrolidin-1-ylethanone
CID 114236179
3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid
CID 105355713

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid (CID 107775508) is (2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid is CC(=O)N[C@@H](CS(=O)CC(=O)N1CCCCCC1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid?
The InChIKey is RXDLIWUDAFONFL-QHIQZGGMSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-10(16)14-11(13(18)19)8-21(20)9-12(17)15-6-4-2-3-5-7-15/h11H,2-9H2,1H3,(H,14,16)(H,18,19)/t11-,21?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid?
(2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid has a molecular weight of 318.39 g/mol, XLogP of -0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid is sourced from PubChem (CID 107775508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).