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

C13H24N4O5S — CID 18237478

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
SMILESCSCCC(NC(=O)C(C)N)C(=O)NCC(=O)NC(C)C(=O)O
InChIInChI=1S/C13H24N4O5S/c1-7(14)11(19)17-9(4-5-23-3)12(20)15-6-10(18)16-8(2)13(21)22/h7-9H,4-6,14H2,1-3H3,(H,15,20)(H,16,18)(H,17,19)(H,21,22)
InChIKeyUHXGPWUGYHTGDQ-UHFFFAOYSA-N
MW348.43 g/mol
LogP-1.72
Rot. Bonds10

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

2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 18237478) has the molecular formula C13H24N4O5S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
PubChem CID18237478
Molecular FormulaC13H24N4O5S
Molecular Weight348.43 g/mol
Exact Mass348.15
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
SMILESCSCCC(NC(=O)C(C)N)C(=O)NCC(=O)NC(C)C(=O)O
InChIInChI=1S/C13H24N4O5S/c1-7(14)11(19)17-9(4-5-23-3)12(20)15-6-10(18)16-8(2)13(21)22/h7-9H,4-6,14H2,1-3H3,(H,15,20)(H,16,18)(H,17,19)(H,21,22)
InChIKeyUHXGPWUGYHTGDQ-UHFFFAOYSA-N
XLogP-1.72
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 5-1.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
CID 22657005
4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697524
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18237484
2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid
CID 18237338
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]propanoic acid
CID 18235107
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18237645
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
CID 18245420
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234021
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18240275
2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18218474
(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 102528239

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid (CID 18237478) is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid is CSCCC(NC(=O)C(C)N)C(=O)NCC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is UHXGPWUGYHTGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O5S/c1-7(14)11(19)17-9(4-5-23-3)12(20)15-6-10(18)16-8(2)13(21)22/h7-9H,4-6,14H2,1-3H3,(H,15,20)(H,16,18)(H,17,19)(H,21,22).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 348.43 g/mol, XLogP of -1.72, 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]acetyl]amino]propanoic acid is sourced from PubChem (CID 18237478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).