(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C9H18N2O3S — CID 106442600

IUPAC(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCN(C)C(=O)CSC(C)(C)[C@H](N)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-9(2,7(10)8(13)14)15-5-6(12)11(3)4/h7H,5,10H2,1-4H3,(H,13,14)/t7-/m1/s1
InChIKeyRUHAUPCPSSXROC-SSDOTTSWSA-N
MW234.32 g/mol
LogP-0.00
Rot. Bonds5

About (2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 106442600) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID106442600
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCN(C)C(=O)CSC(C)(C)[C@H](N)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-9(2,7(10)8(13)14)15-5-6(12)11(3)4/h7H,5,10H2,1-4H3,(H,13,14)/t7-/m1/s1
InChIKeyRUHAUPCPSSXROC-SSDOTTSWSA-N
XLogP-0.00
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 106442921
(2R)-2-amino-3-(3-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 106442193
(2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443214
(2S)-2-amino-3-(2-carboxy-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 106443556
(2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid
CID 106443145
(2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 106443639
2-amino-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid
CID 54200597
(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid
CID 106442632
(2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid
CID 106442264
(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid
CID 13127849
(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid
CID 106443558
(2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
CID 114189264

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 106442600) is (2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CN(C)C(=O)CSC(C)(C)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is RUHAUPCPSSXROC-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-9(2,7(10)8(13)14)15-5-6(12)11(3)4/h7H,5,10H2,1-4H3,(H,13,14)/t7-/m1/s1.
What are the key properties of (2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 234.32 g/mol, XLogP of -0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106442600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).