2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

C15H26N4O7S — CID 18232825

IUPAC2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
SMILESCSCCC(NC(=O)C(C)NC(=O)C(C)N)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O7S/c1-7(16)12(22)17-8(2)13(23)18-9(4-5-27-3)14(24)19-10(15(25)26)6-11(20)21/h7-10H,4-6,16H2,1-3H3,(H,17,22)(H,18,23)(H,19,24)(H,20,21)(H,25,26)
InChIKeyWMWUVDSLHFWJQZ-UHFFFAOYSA-N
MW406.46 g/mol
LogP-1.88
Rot. Bonds12

About 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (PubChem CID 18232825) has the molecular formula C15H26N4O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
PubChem CID18232825
Molecular FormulaC15H26N4O7S
Molecular Weight406.46 g/mol
Exact Mass406.15
IUPAC Name2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
SMILESCSCCC(NC(=O)C(C)NC(=O)C(C)N)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O7S/c1-7(16)12(22)17-8(2)13(23)18-9(4-5-27-3)14(24)19-10(15(25)26)6-11(20)21/h7-10H,4-6,16H2,1-3H3,(H,17,22)(H,18,23)(H,19,24)(H,20,21)(H,25,26)
InChIKeyWMWUVDSLHFWJQZ-UHFFFAOYSA-N
XLogP-1.88
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 5-1.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]butanedioic acid
CID 18237341
2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid
CID 18237338
3-(2-aminopropanoylamino)-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18218317
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18234016
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18240365
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251302
5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18232828
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18224406
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18310343
(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 168510674
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18233866

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (CID 18232825) is 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is CSCCC(NC(=O)C(C)NC(=O)C(C)N)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The InChIKey is WMWUVDSLHFWJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O7S/c1-7(16)12(22)17-8(2)13(23)18-9(4-5-27-3)14(24)19-10(15(25)26)6-11(20)21/h7-10H,4-6,16H2,1-3H3,(H,17,22)(H,18,23)(H,19,24)(H,20,21)(H,25,26).
What are the key properties of 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid has a molecular weight of 406.46 g/mol, XLogP of -1.88, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18232825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).