(2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid

C9H18N2O5S2 — CID 28783968

IUPAC(2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C9H18N2O5S2/c1-17-7-2-8(9(12)13)10-18(14,15)11-3-5-16-6-4-11/h8,10H,2-7H2,1H3,(H,12,13)/t8-/m1/s1
InChIKeyADUHNMDVTBHMNO-MRVPVSSYSA-N
MW298.39 g/mol
LogP-0.64
Rot. Bonds7

About (2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid (PubChem CID 28783968) has the molecular formula C9H18N2O5S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid
PubChem CID28783968
Molecular FormulaC9H18N2O5S2
Molecular Weight298.39 g/mol
Exact Mass298.07
IUPAC Name(2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C9H18N2O5S2/c1-17-7-2-8(9(12)13)10-18(14,15)11-3-5-16-6-4-11/h8,10H,2-7H2,1H3,(H,12,13)/t8-/m1/s1
InChIKeyADUHNMDVTBHMNO-MRVPVSSYSA-N
XLogP-0.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid
CID 28783970
4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid
CID 43210286
2-[(2,6-dimethylmorpholin-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43361262
4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid
CID 55031614
(2S)-2-(morpholin-4-ylsulfonylamino)propanoic acid
CID 10354183
2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 4961765
(2S)-3-methyl-2-(morpholin-4-ylsulfonylamino)butanoic acid
CID 10445626
(2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid
CID 2017769
(2S)-4-hydroxy-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 104934949
4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 43110816
(2S)-4-hydroxy-2-(piperidin-1-ylsulfonylamino)butanoic acid
CID 104935080
2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 64987474

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid (CID 28783968) is (2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid is CSCC[C@@H](NS(=O)(=O)N1CCOCC1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid?
The InChIKey is ADUHNMDVTBHMNO-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H18N2O5S2/c1-17-7-2-8(9(12)13)10-18(14,15)11-3-5-16-6-4-11/h8,10H,2-7H2,1H3,(H,12,13)/t8-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid has a molecular weight of 298.39 g/mol, XLogP of -0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-(morpholin-4-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 28783968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).