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

C12H22N2O5S2 — CID 66384043

IUPAC(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)N1CCSCC1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H22N2O5S2/c1-4-8(2)10(11(15)16)13-12(17)14-5-6-20-7-9(14)21(3,18)19/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t8?,9?,10-/m0/s1
InChIKeyWSNDZILPYDRNQH-RTBKNWGFSA-N
MW338.45 g/mol
LogP0.61
Rot. Bonds5

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

(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid (PubChem CID 66384043) has the molecular formula C12H22N2O5S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid
PubChem CID66384043
Molecular FormulaC12H22N2O5S2
Molecular Weight338.45 g/mol
Exact Mass338.10
IUPAC Name(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)N1CCSCC1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H22N2O5S2/c1-4-8(2)10(11(15)16)13-12(17)14-5-6-20-7-9(14)21(3,18)19/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t8?,9?,10-/m0/s1
InChIKeyWSNDZILPYDRNQH-RTBKNWGFSA-N
XLogP0.61
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid
CID 66382893
(2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid
CID 66376225
5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid
CID 82847444
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
(2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid
CID 61423283
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one
CID 107031839
2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid
CID 79463963
2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid
CID 66381721
(2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid
CID 62992431
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
CID 66382518
N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide
CID 66381919
2-[2-(3-methylsulfonylthiomorpholin-4-yl)-2-oxoethoxy]acetic acid
CID 66384334

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid (CID 66384043) is (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid is CCC(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]pentanoic acid?
The InChIKey is WSNDZILPYDRNQH-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H22N2O5S2/c1-4-8(2)10(11(15)16)13-12(17)14-5-6-20-7-9(14)21(3,18)19/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid?
(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid has a molecular weight of 338.45 g/mol, XLogP of 0.61, 5 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]pentanoic acid is sourced from PubChem (CID 66384043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).