(2S)-2-[[(2S)-3-carboxy-2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]propanoyl]amino]-3-methylbutanoic acid

C18H25N5O6 — CID 15027264

About (2S)-2-[[(2S)-3-carboxy-2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 15027264) has the molecular formula C18H25N5O6 and a molecular weight of 407.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-carboxy-2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]propanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 15027264
• Molecular Formula: C18H25N5O6
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.18
• IUPAC Name: (2S)-2-[[(2S)-3-carboxy-2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]propanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CN=C(N)N)cc1)C(=O)O
• InChI: InChI=1S/C18H25N5O6/c1-9(2)14(17(28)29)23-16(27)12(7-13(24)25)22-15(26)11-5-3-10(4-6-11)8-21-18(19)20/h3-6,9,12,14H,7-8H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)(H,28,29)(H4,19,20,21)/t12-,14-/m0/s1
• InChIKey: GCOAJVLLWJTQES-JSGCOSHPSA-N
• XLogP: -0.74
• TPSA: 197.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 15027264) is (2S)-2-[[(2S)-3-carboxy-2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]propanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CN=C(N)N)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The InChIKey is GCOAJVLLWJTQES-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H25N5O6/c1-9(2)14(17(28)29)23-16(27)12(7-13(24)25)22-15(26)11-5-3-10(4-6-11)8-21-18(19)20/h3-6,9,12,14H,7-8H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)(H,28,29)(H4,19,20,21)/t12-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]propanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-3-carboxy-2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 407.43 g/mol, XLogP of -0.74, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-carboxy-2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 15027264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).