(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid

C11H20N2O5S2 — CID 66382893

IUPAC(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N1CCSCC1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H20N2O5S2/c1-7(2)9(10(14)15)12-11(16)13-4-5-19-6-8(13)20(3,17)18/h7-9H,4-6H2,1-3H3,(H,12,16)(H,14,15)/t8?,9-/m0/s1
InChIKeyPJNIYTDLYRWEGW-GKAPJAKFSA-N
MW324.42 g/mol
LogP0.22
Rot. Bonds4

About (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid

(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid (PubChem CID 66382893) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid
PubChem CID66382893
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N1CCSCC1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H20N2O5S2/c1-7(2)9(10(14)15)12-11(16)13-4-5-19-6-8(13)20(3,17)18/h7-9H,4-6H2,1-3H3,(H,12,16)(H,14,15)/t8?,9-/m0/s1
InChIKeyPJNIYTDLYRWEGW-GKAPJAKFSA-N
XLogP0.22
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid
CID 66384043
(2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid
CID 66376225
5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid
CID 82847444
3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid
CID 81081683
N-methyl-3-methylsulfonylthiomorpholine-4-carboxamide
CID 116656564
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one
CID 107031839
2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid
CID 66381721
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide
CID 66381919
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
CID 66382518
2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid
CID 79463963
4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 80544886

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid (CID 66382893) is (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid is CC(C)[C@H](NC(=O)N1CCSCC1S(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid?
The InChIKey is PJNIYTDLYRWEGW-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-7(2)9(10(14)15)12-11(16)13-4-5-19-6-8(13)20(3,17)18/h7-9H,4-6H2,1-3H3,(H,12,16)(H,14,15)/t8?,9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid?
(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid has a molecular weight of 324.42 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 66382893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).