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

C19H30N6O7S2 — CID 19996807

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

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid (PubChem CID 19996807) has the molecular formula C19H30N6O7S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• PubChem CID: 19996807
• Molecular Formula: C19H30N6O7S2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.16
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• SMILES: CSCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H30N6O7S2/c1-34-5-4-11(20)16(28)24-13(6-10-7-21-9-22-10)17(29)25-14(8-33)18(30)23-12(19(31)32)2-3-15(26)27/h7,9,11-14,33H,2-6,8,20H2,1H3,(H,21,22)(H,23,30)(H,24,28)(H,25,29)(H,26,27)(H,31,32)
• InChIKey: QMTLSQFGOOTXDI-UHFFFAOYSA-N
• XLogP: -1.63
• TPSA: 216.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid (CID 19996807) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is QMTLSQFGOOTXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O7S2/c1-34-5-4-11(20)16(28)24-13(6-10-7-21-9-22-10)17(29)25-14(8-33)18(30)23-12(19(31)32)2-3-15(26)27/h7,9,11-14,33H,2-6,8,20H2,1H3,(H,21,22)(H,23,30)(H,24,28)(H,25,29)(H,26,27)(H,31,32).

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

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid has a molecular weight of 518.62 g/mol, XLogP of -1.63, 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-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 19996807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).