(2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid

C11H20N2O6S — CID 107775595

IUPAC(2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid
SMILESCOCC(C)NC(=O)CS(=O)C[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C11H20N2O6S/c1-7(4-19-3)12-10(15)6-20(18)5-9(11(16)17)13-8(2)14/h7,9H,4-6H2,1-3H3,(H,12,15)(H,13,14)(H,16,17)/t7?,9-,20?/m0/s1
InChIKeyNXDDRMNXSAJLQY-RHBFJSFSSA-N
MW308.36 g/mol
LogP-1.52
Rot. Bonds9

About (2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid

(2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid (PubChem CID 107775595) has the molecular formula C11H20N2O6S and a molecular weight of 308.36 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid
PubChem CID107775595
Molecular FormulaC11H20N2O6S
Molecular Weight308.36 g/mol
Exact Mass308.10
IUPAC Name(2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid
SMILESCOCC(C)NC(=O)CS(=O)C[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C11H20N2O6S/c1-7(4-19-3)12-10(15)6-20(18)5-9(11(16)17)13-8(2)14/h7,9H,4-6H2,1-3H3,(H,12,15)(H,13,14)(H,16,17)/t7?,9-,20?/m0/s1
InChIKeyNXDDRMNXSAJLQY-RHBFJSFSSA-N
XLogP-1.52
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid
CID 107768656
2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
CID 107768598
(2R)-2-acetamido-3-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 107775688
2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
CID 107753296
2-acetamido-N-(1-methoxypropan-2-yl)-3-sulfanylpropanamide
CID 107768933
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540
2-acetamido-3-(2-ethylbutylsulfinyl)propanoic acid
CID 107768616
2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
CID 107768665
2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
CID 107768721
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid
CID 114000133
(2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid
CID 107775508

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid (CID 107775595) is (2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid is COCC(C)NC(=O)CS(=O)C[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid?
The InChIKey is NXDDRMNXSAJLQY-RHBFJSFSSA-N. The full InChI is InChI=1S/C11H20N2O6S/c1-7(4-19-3)12-10(15)6-20(18)5-9(11(16)17)13-8(2)14/h7,9H,4-6H2,1-3H3,(H,12,15)(H,13,14)(H,16,17)/t7?,9-,20?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid?
(2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid has a molecular weight of 308.36 g/mol, XLogP of -1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid is sourced from PubChem (CID 107775595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).