(2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid

C12H16N2O3S — CID 83194221

IUPAC(2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCSc1ccccc1NC(=O)CN[C@H](C)C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-8(12(16)17)13-7-11(15)14-9-5-3-4-6-10(9)18-2/h3-6,8,13H,7H2,1-2H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyDYANMXSPSLYZNJ-MRVPVSSYSA-N
MW268.34 g/mol
LogP1.41
Rot. Bonds6

About (2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid

(2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid (PubChem CID 83194221) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is (2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
PubChem CID83194221
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name(2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCSc1ccccc1NC(=O)CN[C@H](C)C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-8(12(16)17)13-7-11(15)14-9-5-3-4-6-10(9)18-2/h3-6,8,13H,7H2,1-2H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyDYANMXSPSLYZNJ-MRVPVSSYSA-N
XLogP1.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83194252
(2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid
CID 83194689
(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194298
2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9376746
2-amino-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide
CID 60848322
2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43467290
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467206
(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194479
(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83193996
2-(1-hydroxypropan-2-ylamino)-N-(2-methylphenyl)acetamide
CID 43499948
5-hydroxy-N-(2-methylsulfanylphenyl)pentanamide
CID 79199002
2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466905

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid (CID 83194221) is (2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid is CSc1ccccc1NC(=O)CN[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is DYANMXSPSLYZNJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8(12(16)17)13-7-11(15)14-9-5-3-4-6-10(9)18-2/h3-6,8,13H,7H2,1-2H3,(H,14,15)(H,16,17)/t8-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid?
(2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 83194221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).