5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

C16H29N5O6S — CID 18232828

IUPAC5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(C)NC(=O)C(C)N)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C16H29N5O6S/c1-8(17)13(23)19-9(2)14(24)20-10(6-7-28-3)15(25)21-11(16(26)27)4-5-12(18)22/h8-11H,4-7,17H2,1-3H3,(H2,18,22)(H,19,23)(H,20,24)(H,21,25)(H,26,27)
InChIKeyJZWUQRFRGNSULT-UHFFFAOYSA-N
MW419.50 g/mol
LogP-2.09
Rot. Bonds13

About 5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18232828) has the molecular formula C16H29N5O6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
PubChem CID18232828
Molecular FormulaC16H29N5O6S
Molecular Weight419.50 g/mol
Exact Mass419.18
IUPAC Name5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(C)NC(=O)C(C)N)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C16H29N5O6S/c1-8(17)13(23)19-9(2)14(24)20-10(6-7-28-3)15(25)21-11(16(26)27)4-5-12(18)22/h8-11H,4-7,17H2,1-3H3,(H2,18,22)(H,19,23)(H,20,24)(H,21,25)(H,26,27)
InChIKeyJZWUQRFRGNSULT-UHFFFAOYSA-N
XLogP-2.09
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 5-2.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid
CID 18233906
2-[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 18256893
2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 22704841
5-amino-2-[2-(2-aminopropanoylamino)propanoylamino]-5-oxopentanoic acid
CID 23077146
5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18232688
2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid
CID 18237338
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]butanedioic acid
CID 18237341
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18232825
(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
2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 18304699
2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18310375

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid (CID 18232828) is 5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(C)NC(=O)C(C)N)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is JZWUQRFRGNSULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O6S/c1-8(17)13(23)19-9(2)14(24)20-10(6-7-28-3)15(25)21-11(16(26)27)4-5-12(18)22/h8-11H,4-7,17H2,1-3H3,(H2,18,22)(H,19,23)(H,20,24)(H,21,25)(H,26,27).
What are the key properties of 5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 419.50 g/mol, XLogP of -2.09, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18232828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).