5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

C21H31N5O7S — CID 18489825

About 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18489825) has the molecular formula C21H31N5O7S and a molecular weight of 497.57 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18489825
• Molecular Formula: C21H31N5O7S
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.19
• IUPAC Name: 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)CN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C21H31N5O7S/c1-34-9-8-14(24-18(29)11-22)19(30)26-16(10-12-2-4-13(27)5-3-12)20(31)25-15(21(32)33)6-7-17(23)28/h2-5,14-16,27H,6-11,22H2,1H3,(H2,23,28)(H,24,29)(H,25,31)(H,26,30)(H,32,33)
• InChIKey: XQYCGBWRVAIGBZ-UHFFFAOYSA-N
• XLogP: -1.55
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (CID 18489825) is 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)CN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is XQYCGBWRVAIGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O7S/c1-34-9-8-14(24-18(29)11-22)19(30)26-16(10-12-2-4-13(27)5-3-12)20(31)25-15(21(32)33)6-7-17(23)28/h2-5,14-16,27H,6-11,22H2,1H3,(H2,23,28)(H,24,29)(H,25,31)(H,26,30)(H,32,33).

What are the key properties of 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 497.57 g/mol, XLogP of -1.55, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18489825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).