2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C19H28N4O6S2 — CID 18491926

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18491926) has the molecular formula C19H28N4O6S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18491926
• Molecular Formula: C19H28N4O6S2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.15
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CS)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CN)C(=O)O
• InChI: InChI=1S/C19H28N4O6S2/c1-31-7-6-13(19(28)29)22-18(27)15(10-30)23-17(26)14(21-16(25)9-20)8-11-2-4-12(24)5-3-11/h2-5,13-15,24,30H,6-10,20H2,1H3,(H,21,25)(H,22,27)(H,23,26)(H,28,29)
• InChIKey: DSKPFXVLTDUEMM-UHFFFAOYSA-N
• XLogP: -0.88
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18491926) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CS)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CN)C(=O)O.

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

The InChIKey is DSKPFXVLTDUEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6S2/c1-31-7-6-13(19(28)29)22-18(27)15(10-30)23-17(26)14(21-16(25)9-20)8-11-2-4-12(24)5-3-11/h2-5,13-15,24,30H,6-10,20H2,1H3,(H,21,25)(H,22,27)(H,23,26)(H,28,29).

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

2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 472.59 g/mol, XLogP of -0.88, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18491926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).