(2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid

C12H22N2O5S2 — CID 66376225

IUPAC(2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid
SMILESCCS(=O)(=O)C1CSCCN1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O5S2/c1-4-21(18,19)9-7-20-6-5-14(9)12(17)13-10(8(2)3)11(15)16/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1
InChIKeyUAEMXEBKNMXPMY-AXDSSHIGSA-N
MW338.45 g/mol
LogP0.61
Rot. Bonds5

About (2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 66376225) has the molecular formula C12H22N2O5S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid
PubChem CID66376225
Molecular FormulaC12H22N2O5S2
Molecular Weight338.45 g/mol
Exact Mass338.10
IUPAC Name(2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid
SMILESCCS(=O)(=O)C1CSCCN1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O5S2/c1-4-21(18,19)9-7-20-6-5-14(9)12(17)13-10(8(2)3)11(15)16/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1
InChIKeyUAEMXEBKNMXPMY-AXDSSHIGSA-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)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid
CID 66384043
3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide
CID 116509287
4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid
CID 77135697
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 66378329
1-(3-ethylsulfonylthiomorpholin-4-yl)-3-(propan-2-ylamino)propan-1-one
CID 66378127
4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 77135722
4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77135692
2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
CID 66377123
2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid
CID 66375645
(2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one
CID 66377946

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid (CID 66376225) is (2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid is CCS(=O)(=O)C1CSCCN1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is UAEMXEBKNMXPMY-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22N2O5S2/c1-4-21(18,19)9-7-20-6-5-14(9)12(17)13-10(8(2)3)11(15)16/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic 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)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 66376225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).