2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

C13H23N5O7S — CID 18747936

About 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18747936) has the molecular formula C13H23N5O7S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18747936
• Molecular Formula: C13H23N5O7S
• Molecular Weight: 393.42 g/mol
• Exact Mass: 393.13
• IUPAC Name: 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(O)C(N)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C13H23N5O7S/c1-5(19)10(15)12(23)16-3-9(21)17-6(2-8(14)20)11(22)18-7(4-26)13(24)25/h5-7,10,19,26H,2-4,15H2,1H3,(H2,14,20)(H,16,23)(H,17,21)(H,18,22)(H,24,25)
• InChIKey: OTAHQQVFDLAEMZ-UHFFFAOYSA-N
• XLogP: -4.33
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.42
LogP ≤ 5	-4.33
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-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (CID 18747936) is 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is CC(O)C(N)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is OTAHQQVFDLAEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O7S/c1-5(19)10(15)12(23)16-3-9(21)17-6(2-8(14)20)11(22)18-7(4-26)13(24)25/h5-7,10,19,26H,2-4,15H2,1H3,(H2,14,20)(H,16,23)(H,17,21)(H,18,22)(H,24,25).

What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 393.42 g/mol, XLogP of -4.33, 11 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-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18747936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).