2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C14H26N4O6S — CID 18258629

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 18258629) has the molecular formula C14H26N4O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18258629
• Molecular Formula: C14H26N4O6S
• Molecular Weight: 378.45 g/mol
• Exact Mass: 378.16
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CS)C(=O)NCC(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C14H26N4O6S/c1-7(2)3-9(18-12(21)8(15)6-25)13(22)16-4-11(20)17-10(5-19)14(23)24/h7-10,19,25H,3-6,15H2,1-2H3,(H,16,22)(H,17,20)(H,18,21)(H,23,24)
• InChIKey: YOWIELNFBTYIPO-UHFFFAOYSA-N
• XLogP: -2.55
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.45
LogP ≤ 5	-2.55
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-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 18258629) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is YOWIELNFBTYIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O6S/c1-7(2)3-9(18-12(21)8(15)6-25)13(22)16-4-11(20)17-10(5-19)14(23)24/h7-10,19,25H,3-6,15H2,1-2H3,(H,16,22)(H,17,20)(H,18,21)(H,23,24).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 378.45 g/mol, XLogP of -2.55, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18258629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).