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

C21H37N5O8S — CID 18480868

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

5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18480868) has the molecular formula C21H37N5O8S and a molecular weight of 519.62 g/mol. Its IUPAC name is 5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18480868
• Molecular Formula: C21H37N5O8S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.24
• IUPAC Name: 5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C21H37N5O8S/c1-11(2)10-15(26-18(30)12(22)4-6-16(23)27)20(32)24-13(5-7-17(28)29)19(31)25-14(21(33)34)8-9-35-3/h11-15H,4-10,22H2,1-3H3,(H2,23,27)(H,24,32)(H,25,31)(H,26,30)(H,28,29)(H,33,34)
• InChIKey: WTZXUEFGLCWURL-UHFFFAOYSA-N
• XLogP: -1.22
• TPSA: 231.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 18480868) is 5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)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)CCC(N)=O)C(=O)O.

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

The InChIKey is WTZXUEFGLCWURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O8S/c1-11(2)10-15(26-18(30)12(22)4-6-16(23)27)20(32)24-13(5-7-17(28)29)19(31)25-14(21(33)34)8-9-35-3/h11-15H,4-10,22H2,1-3H3,(H2,23,27)(H,24,32)(H,25,31)(H,26,30)(H,28,29)(H,33,34).

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

5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 519.62 g/mol, XLogP of -1.22, 18 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-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18480868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).