5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

C18H31N5O9S — CID 18749989

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

5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18749989) has the molecular formula C18H31N5O9S and a molecular weight of 493.54 g/mol. Its IUPAC name is 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18749989
• Molecular Formula: C18H31N5O9S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.18
• IUPAC Name: 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C18H31N5O9S/c1-8(24)14(20)17(30)22-10(5-6-33-2)16(29)21-9(3-4-13(26)27)15(28)23-11(18(31)32)7-12(19)25/h8-11,14,24H,3-7,20H2,1-2H3,(H2,19,25)(H,21,29)(H,22,30)(H,23,28)(H,26,27)(H,31,32)
• InChIKey: CRPVDOZXAVQOKE-UHFFFAOYSA-N
• XLogP: -3.27
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	-3.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid (CID 18749989) is 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is CRPVDOZXAVQOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O9S/c1-8(24)14(20)17(30)22-10(5-6-33-2)16(29)21-9(3-4-13(26)27)15(28)23-11(18(31)32)7-12(19)25/h8-11,14,24H,3-7,20H2,1-2H3,(H2,19,25)(H,21,29)(H,22,30)(H,23,28)(H,26,27)(H,31,32).

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

5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 493.54 g/mol, XLogP of -3.27, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18749989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).