2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C18H33N7O7S — CID 18254167

About 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18254167) has the molecular formula C18H33N7O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18254167
• Molecular Formula: C18H33N7O7S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.22
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H33N7O7S/c1-8(2)13(25-14(28)9(19)6-12(26)27)16(30)24-11(7-33)15(29)23-10(17(31)32)4-3-5-22-18(20)21/h8-11,13,33H,3-7,19H2,1-2H3,(H,23,29)(H,24,30)(H,25,28)(H,26,27)(H,31,32)(H4,20,21,22)
• InChIKey: GEQNMSHLEJJFMV-UHFFFAOYSA-N
• XLogP: -3.03
• TPSA: 252.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	-3.03
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18254167) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is GEQNMSHLEJJFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O7S/c1-8(2)13(25-14(28)9(19)6-12(26)27)16(30)24-11(7-33)15(29)23-10(17(31)32)4-3-5-22-18(20)21/h8-11,13,33H,3-7,19H2,1-2H3,(H,23,29)(H,24,30)(H,25,28)(H,26,27)(H,31,32)(H4,20,21,22).

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

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 491.57 g/mol, XLogP of -3.03, 15 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]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18254167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).