2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid

C19H32N6O7S — CID 18748624

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18748624) has the molecular formula C19H32N6O7S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18748624
• Molecular Formula: C19H32N6O7S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.21
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)C(C)O)C(C)O)C(=O)O
• InChI: InChI=1S/C19H32N6O7S/c1-9(26)14(20)17(29)24-13(6-11-7-21-8-22-11)16(28)25-15(10(2)27)18(30)23-12(19(31)32)4-5-33-3/h7-10,12-15,26-27H,4-6,20H2,1-3H3,(H,21,22)(H,23,30)(H,24,29)(H,25,28)(H,31,32)
• InChIKey: IGKANTCSBXERBW-UHFFFAOYSA-N
• XLogP: -2.67
• TPSA: 219.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18748624) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid.

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

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

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

The InChIKey is IGKANTCSBXERBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O7S/c1-9(26)14(20)17(29)24-13(6-11-7-21-8-22-11)16(28)25-15(10(2)27)18(30)23-12(19(31)32)4-5-33-3/h7-10,12-15,26-27H,4-6,20H2,1-3H3,(H,21,22)(H,23,30)(H,24,29)(H,25,28)(H,31,32).

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 488.57 g/mol, XLogP of -2.67, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18748624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).