5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C18H30N6O9S — CID 22656931

IUPAC5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C18H30N6O9S/c1-34-5-4-9(22-15(29)8(19)6-13(21)26)16(30)24-11(7-14(27)28)17(31)23-10(18(32)33)2-3-12(20)25/h8-11H,2-7,19H2,1H3,(H2,20,25)(H2,21,26)(H,22,29)(H,23,31)(H,24,30)(H,27,28)(H,32,33)
InChIKeyOATQQGWZUJBCDK-UHFFFAOYSA-N
MW506.54 g/mol
LogP-3.78
Rot. Bonds17

About 5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 22656931) has the molecular formula C18H30N6O9S and a molecular weight of 506.54 g/mol. Its IUPAC name is 5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
PubChem CID22656931
Molecular FormulaC18H30N6O9S
Molecular Weight506.54 g/mol
Exact Mass506.18
IUPAC Name5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C18H30N6O9S/c1-34-5-4-9(22-15(29)8(19)6-13(21)26)16(30)24-11(7-14(27)28)17(31)23-10(18(32)33)2-3-12(20)25/h8-11H,2-7,19H2,1H3,(H2,20,25)(H2,21,26)(H,22,29)(H,23,31)(H,24,30)(H,27,28)(H,32,33)
InChIKeyOATQQGWZUJBCDK-UHFFFAOYSA-N
XLogP-3.78
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 5-3.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 22656912
2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22654605
(3S)-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 145454056
5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18312703
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18311564
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 22656967
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 22656909
4-amino-5-[[5-amino-1-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264968
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18247814
4-amino-5-[[5-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265077
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 22654717
4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid
CID 18233906

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 22656931) is 5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is OATQQGWZUJBCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O9S/c1-34-5-4-9(22-15(29)8(19)6-13(21)26)16(30)24-11(7-14(27)28)17(31)23-10(18(32)33)2-3-12(20)25/h8-11H,2-7,19H2,1H3,(H2,20,25)(H2,21,26)(H,22,29)(H,23,31)(H,24,30)(H,27,28)(H,32,33).
What are the key properties of 5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 506.54 g/mol, XLogP of -3.78, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22656931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).