2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid

C19H28N4O6S — CID 19951991

About 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 19951991) has the molecular formula C19H28N4O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
• PubChem CID: 19951991
• Molecular Formula: C19H28N4O6S
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.17
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
• SMILES: CC(C)C(NC(=O)C(CS)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C19H28N4O6S/c1-10(2)16(19(29)21-8-15(25)26)23-18(28)14(9-30)22-17(27)13(20)7-11-3-5-12(24)6-4-11/h3-6,10,13-14,16,24,30H,7-9,20H2,1-2H3,(H,21,29)(H,22,27)(H,23,28)(H,25,26)
• InChIKey: YVVYCNIAPFHHBI-UHFFFAOYSA-N
• XLogP: -0.98
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	-0.98
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]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 19951991) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)C(NC(=O)C(CS)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?

The InChIKey is YVVYCNIAPFHHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6S/c1-10(2)16(19(29)21-8-15(25)26)23-18(28)14(9-30)22-17(27)13(20)7-11-3-5-12(24)6-4-11/h3-6,10,13-14,16,24,30H,7-9,20H2,1-2H3,(H,21,29)(H,22,27)(H,23,28)(H,25,26).

What are the key properties of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 440.52 g/mol, XLogP of -0.98, 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-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 19951991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).