4-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid

C19H33N5O9S — CID 18747604

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

4-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid (PubChem CID 18747604) has the molecular formula C19H33N5O9S and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
• PubChem CID: 18747604
• Molecular Formula: C19H33N5O9S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.20
• IUPAC Name: 4-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C19H33N5O9S/c1-9(25)15(21)18(31)23-10(3-5-13(20)26)16(29)22-11(4-6-14(27)28)17(30)24-12(19(32)33)7-8-34-2/h9-12,15,25H,3-8,21H2,1-2H3,(H2,20,26)(H,22,29)(H,23,31)(H,24,30)(H,27,28)(H,32,33)
• InChIKey: BYRCWSYQIXHNPP-UHFFFAOYSA-N
• XLogP: -2.88
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid (CID 18747604) is 4-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(N)C(C)O)C(=O)O.

What is the InChIKey of 4-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?

The InChIKey is BYRCWSYQIXHNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O9S/c1-9(25)15(21)18(31)23-10(3-5-13(20)26)16(29)22-11(4-6-14(27)28)17(30)24-12(19(32)33)7-8-34-2/h9-12,15,25H,3-8,21H2,1-2H3,(H2,20,26)(H,22,29)(H,23,31)(H,24,30)(H,27,28)(H,32,33).

What are the key properties of 4-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?

4-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid has a molecular weight of 507.57 g/mol, XLogP of -2.88, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18747604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).