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

C21H36N4O9S — CID 22704551

IUPAC4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C21H36N4O9S/c1-11(2)10-12(22)18(30)23-13(4-6-16(26)27)19(31)24-14(5-7-17(28)29)20(32)25-15(21(33)34)8-9-35-3/h11-15H,4-10,22H2,1-3H3,(H,23,30)(H,24,31)(H,25,32)(H,26,27)(H,28,29)(H,33,34)
InChIKeyRIPJJUZAZVIKGR-UHFFFAOYSA-N
MW520.61 g/mol
LogP-0.62
Rot. Bonds18

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

4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid (PubChem CID 22704551) has the molecular formula C21H36N4O9S and a molecular weight of 520.61 g/mol. Its IUPAC name is 4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
PubChem CID22704551
Molecular FormulaC21H36N4O9S
Molecular Weight520.61 g/mol
Exact Mass520.22
IUPAC Name4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C21H36N4O9S/c1-11(2)10-12(22)18(30)23-13(4-6-16(26)27)19(31)24-14(5-7-17(28)29)20(32)25-15(21(33)34)8-9-35-3/h11-15H,4-10,22H2,1-3H3,(H,23,30)(H,24,31)(H,25,32)(H,26,27)(H,28,29)(H,33,34)
InChIKeyRIPJJUZAZVIKGR-UHFFFAOYSA-N
XLogP-0.62
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 5-0.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18299265
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 22696837
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
3-[(2-amino-4-methylpentanoyl)amino]-4-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 22703715
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18264690
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 19997626
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 22703884
4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18219467
2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18219595
5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22656182
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 145456412
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18247814

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid (CID 22704551) is 4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(C)C)C(=O)O.
What is the InChIKey of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?
The InChIKey is RIPJJUZAZVIKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O9S/c1-11(2)10-12(22)18(30)23-13(4-6-16(26)27)19(31)24-14(5-7-17(28)29)20(32)25-15(21(33)34)8-9-35-3/h11-15H,4-10,22H2,1-3H3,(H,23,30)(H,24,31)(H,25,32)(H,26,27)(H,28,29)(H,33,34).
What are the key properties of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?
4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid has a molecular weight of 520.61 g/mol, XLogP of -0.62, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 22704551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).