2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid

C17H25N3O4S — CID 122120506

IUPAC2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid
SMILESCSc1ccccc1NC(=O)CCN(CCNC(C)=O)C(C)C(=O)O
InChIInChI=1S/C17H25N3O4S/c1-12(17(23)24)20(11-9-18-13(2)21)10-8-16(22)19-14-6-4-5-7-15(14)25-3/h4-7,12H,8-11H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)
InChIKeyPUGCWXUQGQSYRH-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.65
Rot. Bonds10

About 2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid

2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid (PubChem CID 122120506) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid
PubChem CID122120506
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid
SMILESCSc1ccccc1NC(=O)CCN(CCNC(C)=O)C(C)C(=O)O
InChIInChI=1S/C17H25N3O4S/c1-12(17(23)24)20(11-9-18-13(2)21)10-8-16(22)19-14-6-4-5-7-15(14)25-3/h4-7,12H,8-11H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)
InChIKeyPUGCWXUQGQSYRH-UHFFFAOYSA-N
XLogP1.65
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-hydroxybutyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide
CID 111496944
2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid
CID 122039207
2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid
CID 122120526
(2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194221
3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride
CID 119911993
3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide
CID 24589134
5-hydroxy-N-(2-methylsulfanylphenyl)pentanamide
CID 79199002
3-acetamido-N-(2-hydroxyphenyl)propanamide
CID 47110153
3-[cyclopropyl-(4-methylcyclohexyl)amino]-N-(2-methylsulfanylphenyl)propanamide
CID 56525115
2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid
CID 122039139
6-amino-N-(2-methylsulfanylphenyl)hexanamide
CID 43702694
2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid
CID 122039378

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid (CID 122120506) is 2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid is CSc1ccccc1NC(=O)CCN(CCNC(C)=O)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid?
The InChIKey is PUGCWXUQGQSYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-12(17(23)24)20(11-9-18-13(2)21)10-8-16(22)19-14-6-4-5-7-15(14)25-3/h4-7,12H,8-11H2,1-3H3,(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid?
2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid has a molecular weight of 367.47 g/mol, XLogP of 1.65, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid is sourced from PubChem (CID 122120506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).