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

C14H26N4O5S — CID 18237338

IUPAC2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid
SMILESCSCCC(NC(=O)C(C)N)C(=O)NC(C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C14H26N4O5S/c1-7(15)11(19)18-10(5-6-24-4)13(21)16-8(2)12(20)17-9(3)14(22)23/h7-10H,5-6,15H2,1-4H3,(H,16,21)(H,17,20)(H,18,19)(H,22,23)
InChIKeyKNDGCZAEVBKMMF-UHFFFAOYSA-N
MW362.45 g/mol
LogP-1.33
Rot. Bonds10

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

2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid (PubChem CID 18237338) has the molecular formula C14H26N4O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid
PubChem CID18237338
Molecular FormulaC14H26N4O5S
Molecular Weight362.45 g/mol
Exact Mass362.16
IUPAC Name2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid
SMILESCSCCC(NC(=O)C(C)N)C(=O)NC(C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C14H26N4O5S/c1-7(15)11(19)18-10(5-6-24-4)13(21)16-8(2)12(20)17-9(3)14(22)23/h7-10H,5-6,15H2,1-4H3,(H,16,21)(H,17,20)(H,18,19)(H,22,23)
InChIKeyKNDGCZAEVBKMMF-UHFFFAOYSA-N
XLogP-1.33
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 5-1.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic 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-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18232825
2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]butanedioic acid
CID 18237341
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18232828
2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18218474
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18236394
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
CID 18237478
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18299378
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18234426
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 25262445
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
3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18311439

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid?
The IUPAC name of 2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid (CID 18237338) is 2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid is CSCCC(NC(=O)C(C)N)C(=O)NC(C)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid?
The InChIKey is KNDGCZAEVBKMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O5S/c1-7(15)11(19)18-10(5-6-24-4)13(21)16-8(2)12(20)17-9(3)14(22)23/h7-10H,5-6,15H2,1-4H3,(H,16,21)(H,17,20)(H,18,19)(H,22,23).
What are the key properties of 2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid?
2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid has a molecular weight of 362.45 g/mol, XLogP of -1.33, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 18237338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).