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

C19H30N6O8S — CID 18497741

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (PubChem CID 18497741) has the molecular formula C19H30N6O8S and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
• PubChem CID: 18497741
• Molecular Formula: C19H30N6O8S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.18
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
• SMILES: CSCCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)O
• InChI: InChI=1S/C19H30N6O8S/c1-9(26)15(18(31)24-13(19(32)33)6-14(27)28)25-17(30)12(3-4-34-2)23-16(29)11(20)5-10-7-21-8-22-10/h7-9,11-13,15,26H,3-6,20H2,1-2H3,(H,21,22)(H,23,29)(H,24,31)(H,25,30)(H,27,28)(H,32,33)
• InChIKey: SJAGFSKZDONMAD-UHFFFAOYSA-N
• XLogP: -2.57
• TPSA: 236.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	-2.57
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-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (CID 18497741) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is SJAGFSKZDONMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O8S/c1-9(26)15(18(31)24-13(19(32)33)6-14(27)28)25-17(30)12(3-4-34-2)23-16(29)11(20)5-10-7-21-8-22-10/h7-9,11-13,15,26H,3-6,20H2,1-2H3,(H,21,22)(H,23,29)(H,24,31)(H,25,30)(H,27,28)(H,32,33).

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid has a molecular weight of 502.55 g/mol, XLogP of -2.57, 15 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-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18497741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).