2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid

C14H28N6O4S — CID 18219782

About 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid

2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid (PubChem CID 18219782) has the molecular formula C14H28N6O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18219782
• Molecular Formula: C14H28N6O4S
• Molecular Weight: 376.48 g/mol
• Exact Mass: 376.19
• IUPAC Name: 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C14H28N6O4S/c1-7(2)10(13(23)24)20-12(22)9(4-3-5-18-14(16)17)19-11(21)8(15)6-25/h7-10,25H,3-6,15H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H4,16,17,18)
• InChIKey: XGIAHEUULGOZHH-UHFFFAOYSA-N
• XLogP: -1.99
• TPSA: 185.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.48
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid (CID 18219782) is 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid?

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

What is the InChIKey of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is XGIAHEUULGOZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6O4S/c1-7(2)10(13(23)24)20-12(22)9(4-3-5-18-14(16)17)19-11(21)8(15)6-25/h7-10,25H,3-6,15H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H4,16,17,18).

What are the key properties of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid?

2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 376.48 g/mol, XLogP of -1.99, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18219782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).