5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C20H35N5O8S — CID 22656182

IUPAC5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C20H35N5O8S/c1-10(2)8-14(25-17(29)11(21)9-15(22)26)19(31)23-12(4-5-16(27)28)18(30)24-13(20(32)33)6-7-34-3/h10-14H,4-9,21H2,1-3H3,(H2,22,26)(H,23,31)(H,24,30)(H,25,29)(H,27,28)(H,32,33)
InChIKeyJLOYASMYGYDXKY-UHFFFAOYSA-N
MW505.59 g/mol
LogP-1.61
Rot. Bonds17

About 5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 22656182) has the molecular formula C20H35N5O8S and a molecular weight of 505.59 g/mol. Its IUPAC name is 5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
PubChem CID22656182
Molecular FormulaC20H35N5O8S
Molecular Weight505.59 g/mol
Exact Mass505.22
IUPAC Name5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C20H35N5O8S/c1-10(2)8-14(25-17(29)11(21)9-15(22)26)19(31)23-12(4-5-16(27)28)18(30)24-13(20(32)33)6-7-34-3/h10-14H,4-9,21H2,1-3H3,(H2,22,26)(H,23,31)(H,24,30)(H,25,29)(H,27,28)(H,32,33)
InChIKeyJLOYASMYGYDXKY-UHFFFAOYSA-N
XLogP-1.61
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 5-1.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22656935
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 22653525
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 22657075
5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18480868
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18299265
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18312449
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 22696837
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18219215
4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 22704551
2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18247553
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 19997626
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 22656967

Frequently Asked Questions

What is the IUPAC name of 5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 22656182) is 5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is JLOYASMYGYDXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O8S/c1-10(2)8-14(25-17(29)11(21)9-15(22)26)19(31)23-12(4-5-16(27)28)18(30)24-13(20(32)33)6-7-34-3/h10-14H,4-9,21H2,1-3H3,(H2,22,26)(H,23,31)(H,24,30)(H,25,29)(H,27,28)(H,32,33).
What are the key properties of 5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 505.59 g/mol, XLogP of -1.61, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22656182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).