2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

C17H31N5O6S — CID 18987915

About 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18987915) has the molecular formula C17H31N5O6S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18987915
• Molecular Formula: C17H31N5O6S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.20
• IUPAC Name: 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(N)C(=O)NCC(=O)NCC(=O)NC(CS)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C17H31N5O6S/c1-8(2)13(18)16(26)20-5-11(23)19-6-12(24)21-10(7-29)15(25)22-14(9(3)4)17(27)28/h8-10,13-14,29H,5-7,18H2,1-4H3,(H,19,23)(H,20,26)(H,21,24)(H,22,25)(H,27,28)
• InChIKey: FPGFOHMXLONYTN-UHFFFAOYSA-N
• XLogP: -2.16
• TPSA: 179.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (CID 18987915) is 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is CC(C)C(N)C(=O)NCC(=O)NCC(=O)NC(CS)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The InChIKey is FPGFOHMXLONYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O6S/c1-8(2)13(18)16(26)20-5-11(23)19-6-12(24)21-10(7-29)15(25)22-14(9(3)4)17(27)28/h8-10,13-14,29H,5-7,18H2,1-4H3,(H,19,23)(H,20,26)(H,21,24)(H,22,25)(H,27,28).

What are the key properties of 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 433.53 g/mol, XLogP of -2.16, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18987915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).