2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid

C20H34N6O6S — CID 19996937

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19996937) has the molecular formula C20H34N6O6S and a molecular weight of 486.60 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 19996937
• Molecular Formula: C20H34N6O6S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.23
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CSCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C20H34N6O6S/c1-11(2)6-14(18(29)26-16(9-27)20(31)32)25-19(30)15(7-12-8-22-10-23-12)24-17(28)13(21)4-5-33-3/h8,10-11,13-16,27H,4-7,9,21H2,1-3H3,(H,22,23)(H,24,28)(H,25,30)(H,26,29)(H,31,32)
• InChIKey: NNTAYQKXLFAAAX-UHFFFAOYSA-N
• XLogP: -1.39
• TPSA: 199.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid (CID 19996937) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid is CSCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is NNTAYQKXLFAAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O6S/c1-11(2)6-14(18(29)26-16(9-27)20(31)32)25-19(30)15(7-12-8-22-10-23-12)24-17(28)13(21)4-5-33-3/h8,10-11,13-16,27H,4-7,9,21H2,1-3H3,(H,22,23)(H,24,28)(H,25,30)(H,26,29)(H,31,32).

What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 486.60 g/mol, XLogP of -1.39, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19996937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).