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

C19H33N7O9 — CID 18254109

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

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (PubChem CID 18254109) has the molecular formula C19H33N7O9 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
• PubChem CID: 18254109
• Molecular Formula: C19H33N7O9
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.23
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
• SMILES: CC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H33N7O9/c1-8(2)14(26-15(31)9(20)6-12(27)28)17(33)24-10(4-3-5-23-19(21)22)16(32)25-11(18(34)35)7-13(29)30/h8-11,14H,3-7,20H2,1-2H3,(H,24,33)(H,25,32)(H,26,31)(H,27,28)(H,29,30)(H,34,35)(H4,21,22,23)
• InChIKey: JEKLQDNAFBORQT-UHFFFAOYSA-N
• XLogP: -3.49
• TPSA: 289.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (CID 18254109) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is JEKLQDNAFBORQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O9/c1-8(2)14(26-15(31)9(20)6-12(27)28)17(33)24-10(4-3-5-23-19(21)22)16(32)25-11(18(34)35)7-13(29)30/h8-11,14H,3-7,20H2,1-2H3,(H,24,33)(H,25,32)(H,26,31)(H,27,28)(H,29,30)(H,34,35)(H4,21,22,23).

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

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid has a molecular weight of 503.51 g/mol, XLogP of -3.49, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18254109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).