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

C14H28N6O5 — CID 18224153

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

2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18224153) has the molecular formula C14H28N6O5 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18224153
• Molecular Formula: C14H28N6O5
• Molecular Weight: 360.42 g/mol
• Exact Mass: 360.21
• IUPAC Name: 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CO)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C14H28N6O5/c1-7(2)10(20-11(22)8(15)6-21)12(23)19-9(13(24)25)4-3-5-18-14(16)17/h7-10,21H,3-6,15H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)(H4,16,17,18)
• InChIKey: IAOHCSQDQDWRQU-UHFFFAOYSA-N
• XLogP: -2.93
• TPSA: 206.15 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	360.42
LogP ≤ 5	-2.93
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18224153) is 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is IAOHCSQDQDWRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6O5/c1-7(2)10(20-11(22)8(15)6-21)12(23)19-9(13(24)25)4-3-5-18-14(16)17/h7-10,21H,3-6,15H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)(H4,16,17,18).

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

2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 360.42 g/mol, XLogP of -2.93, 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-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18224153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).