2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

C17H30N4O7S2 — CID 18262309

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (PubChem CID 18262309) has the molecular formula C17H30N4O7S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
• PubChem CID: 18262309
• Molecular Formula: C17H30N4O7S2
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.16
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
• SMILES: CSCCC(NC(=O)C(NC(=O)C(N)CS)C(C)C)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H30N4O7S2/c1-8(2)13(21-14(24)9(18)7-29)16(26)19-10(4-5-30-3)15(25)20-11(17(27)28)6-12(22)23/h8-11,13,29H,4-7,18H2,1-3H3,(H,19,26)(H,20,25)(H,21,24)(H,22,23)(H,27,28)
• InChIKey: CLPRCVRKBIMQOI-UHFFFAOYSA-N
• XLogP: -1.33
• TPSA: 187.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	7
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]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (CID 18262309) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is CLPRCVRKBIMQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O7S2/c1-8(2)13(21-14(24)9(18)7-29)16(26)19-10(4-5-30-3)15(25)20-11(17(27)28)6-12(22)23/h8-11,13,29H,4-7,18H2,1-3H3,(H,19,26)(H,20,25)(H,21,24)(H,22,23)(H,27,28).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid has a molecular weight of 466.58 g/mol, XLogP of -1.33, 14 rotatable bonds, 7 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]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18262309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).