2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

C19H33N7O9S — CID 18310703

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 18310703) has the molecular formula C19H33N7O9S and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
• PubChem CID: 18310703
• Molecular Formula: C19H33N7O9S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.21
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
• SMILES: CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H33N7O9S/c1-36-6-4-9(20)15(31)24-10(3-2-5-23-19(21)22)16(32)25-11(7-13(27)28)17(33)26-12(18(34)35)8-14(29)30/h9-12H,2-8,20H2,1H3,(H,24,31)(H,25,32)(H,26,33)(H,27,28)(H,29,30)(H,34,35)(H4,21,22,23)
• InChIKey: SIJCCFGNIVINQF-UHFFFAOYSA-N
• XLogP: -3.39
• TPSA: 289.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	-3.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 18310703) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?

The InChIKey is SIJCCFGNIVINQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O9S/c1-36-6-4-9(20)15(31)24-10(3-2-5-23-19(21)22)16(32)25-11(7-13(27)28)17(33)26-12(18(34)35)8-14(29)30/h9-12H,2-8,20H2,1H3,(H,24,31)(H,25,32)(H,26,33)(H,27,28)(H,29,30)(H,34,35)(H4,21,22,23).

What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 535.58 g/mol, XLogP of -3.39, 18 rotatable bonds, 9 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]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18310703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).