3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid

C19H35N7O8S — CID 18245356

About 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid

3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid (PubChem CID 18245356) has the molecular formula C19H35N7O8S and a molecular weight of 521.60 g/mol. Its IUPAC name is 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
• PubChem CID: 18245356
• Molecular Formula: C19H35N7O8S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.23
• IUPAC Name: 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C19H35N7O8S/c1-9(27)14(18(33)34)26-17(32)12(8-13(28)29)25-16(31)11(5-7-35-2)24-15(30)10(20)4-3-6-23-19(21)22/h9-12,14,27H,3-8,20H2,1-2H3,(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34)(H4,21,22,23)
• InChIKey: JNTNRJCHUPQTFJ-UHFFFAOYSA-N
• XLogP: -3.49
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	-3.49
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 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid (CID 18245356) is 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?

The InChIKey is JNTNRJCHUPQTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O8S/c1-9(27)14(18(33)34)26-17(32)12(8-13(28)29)25-16(31)11(5-7-35-2)24-15(30)10(20)4-3-6-23-19(21)22/h9-12,14,27H,3-8,20H2,1-2H3,(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34)(H4,21,22,23).

What are the key properties of 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?

3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid has a molecular weight of 521.60 g/mol, XLogP of -3.49, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18245356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).