2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid

C12H16N2O3S2 — CID 43385271

IUPAC2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCSc1ccccc1NC(=O)CSCC(N)C(=O)O
InChIInChI=1S/C12H16N2O3S2/c1-18-10-5-3-2-4-9(10)14-11(15)7-19-6-8(13)12(16)17/h2-5,8H,6-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyBRZVEBNAUAIFML-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.49
Rot. Bonds7

About 2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid

2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43385271) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43385271
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCSc1ccccc1NC(=O)CSCC(N)C(=O)O
InChIInChI=1S/C12H16N2O3S2/c1-18-10-5-3-2-4-9(10)14-11(15)7-19-6-8(13)12(16)17/h2-5,8H,6-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyBRZVEBNAUAIFML-UHFFFAOYSA-N
XLogP1.49
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-aminobutylsulfanyl)-N-(2-methylsulfanylphenyl)acetamide
CID 66228012
(2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 106442887
2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385259
(2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 93031211
(2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773387
2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385247
(2R)-2-amino-3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141294
2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385235
(2R)-2-amino-3-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141784
(2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194221
(2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 107773489
(2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 61142080

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 43385271) is 2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid is CSc1ccccc1NC(=O)CSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is BRZVEBNAUAIFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-18-10-5-3-2-4-9(10)14-11(15)7-19-6-8(13)12(16)17/h2-5,8H,6-7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid?
2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43385271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).