2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

C21H32N4O6S — CID 19953986

About 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 19953986) has the molecular formula C21H32N4O6S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• PubChem CID: 19953986
• Molecular Formula: C21H32N4O6S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.20
• IUPAC Name: 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C21H32N4O6S/c1-11(2)8-16(20(29)23-12(3)18(27)25-17(10-32)21(30)31)24-19(28)15(22)9-13-4-6-14(26)7-5-13/h4-7,11-12,15-17,26,32H,8-10,22H2,1-3H3,(H,23,29)(H,24,28)(H,25,27)(H,30,31)
• InChIKey: LDRUWLVXWQJJFN-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	-0.20
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-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (CID 19953986) is 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is CC(C)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The InChIKey is LDRUWLVXWQJJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6S/c1-11(2)8-16(20(29)23-12(3)18(27)25-17(10-32)21(30)31)24-19(28)15(22)9-13-4-6-14(26)7-5-13/h4-7,11-12,15-17,26,32H,8-10,22H2,1-3H3,(H,23,29)(H,24,28)(H,25,27)(H,30,31).

What are the key properties of 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 468.58 g/mol, XLogP of -0.20, 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-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 19953986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).