2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid

C29H46N6O9S — CID 18421225

About 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid

2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 18421225) has the molecular formula C29H46N6O9S and a molecular weight of 654.79 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
• PubChem CID: 18421225
• Molecular Formula: C29H46N6O9S
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.30
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
• SMILES: CC(C)CC(NC(=O)C(NC(=O)C(N)C(C)O)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C29H46N6O9S/c1-14(2)11-19(33-28(42)23(17(5)37)35-27(41)22(30)16(4)36)24(38)32-20(12-18-9-7-6-8-10-18)25(39)34-21(13-45)26(40)31-15(3)29(43)44/h6-10,14-17,19-23,36-37,45H,11-13,30H2,1-5H3,(H,31,40)(H,32,38)(H,33,42)(H,34,39)(H,35,41)(H,43,44)
• InChIKey: NNOVJMBTAACEPF-UHFFFAOYSA-N
• XLogP: -2.18
• TPSA: 249.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (CID 18421225) is 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is CC(C)CC(NC(=O)C(NC(=O)C(N)C(C)O)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The InChIKey is NNOVJMBTAACEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N6O9S/c1-14(2)11-19(33-28(42)23(17(5)37)35-27(41)22(30)16(4)36)24(38)32-20(12-18-9-7-6-8-10-18)25(39)34-21(13-45)26(40)31-15(3)29(43)44/h6-10,14-17,19-23,36-37,45H,11-13,30H2,1-5H3,(H,31,40)(H,32,38)(H,33,42)(H,34,39)(H,35,41)(H,43,44).

What are the key properties of 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 654.79 g/mol, XLogP of -2.18, 18 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 18421225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).