(2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid

C14H20N2O3S2 — CID 106442887

IUPAC(2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCSc1ccccc1NC(=O)CSC(C)(C)[C@H](N)C(=O)O
InChIInChI=1S/C14H20N2O3S2/c1-14(2,12(15)13(18)19)21-8-11(17)16-9-6-4-5-7-10(9)20-3/h4-7,12H,8,15H2,1-3H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyWBPAEJKZFHVDSK-GFCCVEGCSA-N
MW328.46 g/mol
LogP2.27
Rot. Bonds7

About (2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid

(2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 106442887) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID106442887
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name(2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCSc1ccccc1NC(=O)CSC(C)(C)[C@H](N)C(=O)O
InChIInChI=1S/C14H20N2O3S2/c1-14(2,12(15)13(18)19)21-8-11(17)16-9-6-4-5-7-10(9)20-3/h4-7,12H,8,15H2,1-3H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyWBPAEJKZFHVDSK-GFCCVEGCSA-N
XLogP2.27
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443407
(2R)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442603
2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385271
(2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443246
2-(2-aminobutylsulfanyl)-N-(2-methylsulfanylphenyl)acetamide
CID 66228012
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 4805262
2-tert-butylsulfanyl-N-[2-(trifluoromethylsulfanyl)phenyl]acetamide
CID 78878752
(2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 114189260
(2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid
CID 106443348
(2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194221
(2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid
CID 114189214
2-amino-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide
CID 60848322

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid (CID 106442887) is (2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid is CSc1ccccc1NC(=O)CSC(C)(C)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is WBPAEJKZFHVDSK-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-14(2,12(15)13(18)19)21-8-11(17)16-9-6-4-5-7-10(9)20-3/h4-7,12H,8,15H2,1-3H3,(H,16,17)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid?
(2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 328.46 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 106442887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).