5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid

C18H31N5O8S — CID 22704142

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

5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 22704142) has the molecular formula C18H31N5O8S and a molecular weight of 477.54 g/mol. Its IUPAC name is 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 22704142
• Molecular Formula: C18H31N5O8S
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.19
• IUPAC Name: 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C18H31N5O8S/c1-8(2)5-9(19)15(27)23-12(7-32)17(29)21-10(3-4-14(25)26)16(28)22-11(18(30)31)6-13(20)24/h8-12,32H,3-7,19H2,1-2H3,(H2,20,24)(H,21,29)(H,22,28)(H,23,27)(H,25,26)(H,30,31)
• InChIKey: DCDFBCCMNDRYFR-UHFFFAOYSA-N
• XLogP: -2.43
• TPSA: 231.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (CID 22704142) is 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(CS)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-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is DCDFBCCMNDRYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O8S/c1-8(2)5-9(19)15(27)23-12(7-32)17(29)21-10(3-4-14(25)26)16(28)22-11(18(30)31)6-13(20)24/h8-12,32H,3-7,19H2,1-2H3,(H2,20,24)(H,21,29)(H,22,28)(H,23,27)(H,25,26)(H,30,31).

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

5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 477.54 g/mol, XLogP of -2.43, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22704142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).