2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid

C17H30N6O7S — CID 18478424

About 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid

2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 18478424) has the molecular formula C17H30N6O7S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18478424
• Molecular Formula: C17H30N6O7S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.19
• IUPAC Name: 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CS)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C17H30N6O7S/c1-7(2)13(17(29)30)23-15(27)9(5-12(20)25)21-16(28)10(6-31)22-14(26)8(18)3-4-11(19)24/h7-10,13,31H,3-6,18H2,1-2H3,(H2,19,24)(H2,20,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30)
• InChIKey: VZCIODKYJGHHBG-UHFFFAOYSA-N
• XLogP: -3.42
• TPSA: 236.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	-3.42
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 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 18478424) is 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CS)NC(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

The InChIKey is VZCIODKYJGHHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O7S/c1-7(2)13(17(29)30)23-15(27)9(5-12(20)25)21-16(28)10(6-31)22-14(26)8(18)3-4-11(19)24/h7-10,13,31H,3-6,18H2,1-2H3,(H2,19,24)(H2,20,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30).

What are the key properties of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 462.53 g/mol, XLogP of -3.42, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18478424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).