2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

C16H28N4O8S — CID 18258777

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (PubChem CID 18258777) has the molecular formula C16H28N4O8S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
• PubChem CID: 18258777
• Molecular Formula: C16H28N4O8S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.16
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
• SMILES: CC(C)CC(NC(=O)C(N)CS)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C16H28N4O8S/c1-7(2)3-9(18-13(24)8(17)6-29)14(25)20-11(5-21)15(26)19-10(16(27)28)4-12(22)23/h7-11,21,29H,3-6,17H2,1-2H3,(H,18,24)(H,19,26)(H,20,25)(H,22,23)(H,27,28)
• InChIKey: CYMYQHLZOUNZDY-UHFFFAOYSA-N
• XLogP: -2.70
• TPSA: 208.15 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	436.49
LogP ≤ 5	-2.70
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-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (CID 18258777) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is CC(C)CC(NC(=O)C(N)CS)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

The InChIKey is CYMYQHLZOUNZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O8S/c1-7(2)3-9(18-13(24)8(17)6-29)14(25)20-11(5-21)15(26)19-10(16(27)28)4-12(22)23/h7-11,21,29H,3-6,17H2,1-2H3,(H,18,24)(H,19,26)(H,20,25)(H,22,23)(H,27,28).

What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid has a molecular weight of 436.49 g/mol, XLogP of -2.70, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18258777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).