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

C20H32N6O8S — CID 18499251

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (PubChem CID 18499251) has the molecular formula C20H32N6O8S and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
• PubChem CID: 18499251
• Molecular Formula: C20H32N6O8S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.20
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
• SMILES: CSCCC(NC(=O)C(NC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H32N6O8S/c1-10(27)16(26-17(30)12(21)7-11-8-22-9-23-11)19(32)24-13(5-6-35-2)18(31)25-14(20(33)34)3-4-15(28)29/h8-10,12-14,16,27H,3-7,21H2,1-2H3,(H,22,23)(H,24,32)(H,25,31)(H,26,30)(H,28,29)(H,33,34)
• InChIKey: MOXCGDNVEONQNV-UHFFFAOYSA-N
• XLogP: -2.18
• TPSA: 236.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	-2.18
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]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (CID 18499251) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is MOXCGDNVEONQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O8S/c1-10(27)16(26-17(30)12(21)7-11-8-22-9-23-11)19(32)24-13(5-6-35-2)18(31)25-14(20(33)34)3-4-15(28)29/h8-10,12-14,16,27H,3-7,21H2,1-2H3,(H,22,23)(H,24,32)(H,25,31)(H,26,30)(H,28,29)(H,33,34).

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid has a molecular weight of 516.58 g/mol, XLogP of -2.18, 16 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]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18499251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).