4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid

C15H25N5O8S — CID 18477969

About 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid

4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid (PubChem CID 18477969) has the molecular formula C15H25N5O8S and a molecular weight of 435.46 g/mol. Its IUPAC name is 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
• PubChem CID: 18477969
• Molecular Formula: C15H25N5O8S
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.14
• IUPAC Name: 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C15H25N5O8S/c1-6(12(24)20-9(5-29)15(27)28)18-14(26)8(4-11(22)23)19-13(25)7(16)2-3-10(17)21/h6-9,29H,2-5,16H2,1H3,(H2,17,21)(H,18,26)(H,19,25)(H,20,24)(H,22,23)(H,27,28)
• InChIKey: MBRLANKHKHWXRL-UHFFFAOYSA-N
• XLogP: -3.46
• TPSA: 231.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	-3.46
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 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid (CID 18477969) is 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid is CC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

The InChIKey is MBRLANKHKHWXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O8S/c1-6(12(24)20-9(5-29)15(27)28)18-14(26)8(4-11(22)23)19-13(25)7(16)2-3-10(17)21/h6-9,29H,2-5,16H2,1H3,(H2,17,21)(H,18,26)(H,19,25)(H,20,24)(H,22,23)(H,27,28).

What are the key properties of 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid has a molecular weight of 435.46 g/mol, XLogP of -3.46, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18477969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).