(2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid

C12H22N2O3S — CID 113353132

IUPAC(2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)CC1CSCCN1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-12(2,3)10(11(16)17)14-9(15)6-8-7-18-5-4-13-8/h8,10,13H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t8?,10-/m0/s1
InChIKeyZWKLQDNJXZSPON-HTLJXXAVSA-N
MW274.39 g/mol
LogP0.70
Rot. Bonds4

About (2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid

(2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid (PubChem CID 113353132) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid
PubChem CID113353132
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name(2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)CC1CSCCN1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-12(2,3)10(11(16)17)14-9(15)6-8-7-18-5-4-13-8/h8,10,13H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t8?,10-/m0/s1
InChIKeyZWKLQDNJXZSPON-HTLJXXAVSA-N
XLogP0.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-thiomorpholin-3-ylacetamide
CID 106349945
N-(2,2-dimethylpropyl)-2-thiomorpholin-3-ylacetamide
CID 66422271
N-(5,5-dimethylhexan-2-yl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939591
2-hydroxy-2-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoic acid
CID 66420533
4-hydroxy-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid
CID 66420292
N-(1-cyclopropylethyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935575
N-(1-hydroxybutan-2-yl)-2-thiomorpholin-3-ylacetamide
CID 66422411
3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid
CID 66420329
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-thiomorpholin-3-ylacetamide
CID 114155796
2-phenyl-2-[(2-thiomorpholin-3-ylacetyl)amino]acetic acid
CID 66422867
N-[2-(tert-butylamino)-2-oxoethyl]-2-thiomorpholin-3-ylacetamide
CID 66423008
N-(2-hydroxy-2-methylbutyl)-2-thiomorpholin-3-ylacetamide
CID 66421910

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid (CID 113353132) is (2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid is CC(C)(C)[C@@H](NC(=O)CC1CSCCN1)C(=O)O.
What is the InChIKey of (2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid?
The InChIKey is ZWKLQDNJXZSPON-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-12(2,3)10(11(16)17)14-9(15)6-8-7-18-5-4-13-8/h8,10,13H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t8?,10-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid?
(2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid has a molecular weight of 274.39 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid is sourced from PubChem (CID 113353132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).