(3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid

C15H21N7O5 — CID 20709770

About (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid

(3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid (PubChem CID 20709770) has the molecular formula C15H21N7O5 and a molecular weight of 379.38 g/mol. Its IUPAC name is (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid
• PubChem CID: 20709770
• Molecular Formula: C15H21N7O5
• Molecular Weight: 379.38 g/mol
• Exact Mass: 379.16
• IUPAC Name: (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid
• SMILES: CN(C(=O)Cc1cccc(N=C(N)N)c1)C(=O)NN[C@@H](CC(=O)O)C(N)=O
• InChI: InChI=1S/C15H21N7O5/c1-22(15(27)21-20-10(13(16)26)7-12(24)25)11(23)6-8-3-2-4-9(5-8)19-14(17)18/h2-5,10,20H,6-7H2,1H3,(H2,16,26)(H,21,27)(H,24,25)(H4,17,18,19)/t10-/m0/s1
• InChIKey: ZSTIOJHJFOBAFO-JTQLQIEISA-N
• XLogP: -1.86
• TPSA: 206.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.38
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid (CID 20709770) is (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid is CN(C(=O)Cc1cccc(N=C(N)N)c1)C(=O)NN[C@@H](CC(=O)O)C(N)=O.

What is the InChIKey of (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid?

The InChIKey is ZSTIOJHJFOBAFO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21N7O5/c1-22(15(27)21-20-10(13(16)26)7-12(24)25)11(23)6-8-3-2-4-9(5-8)19-14(17)18/h2-5,10,20H,6-7H2,1H3,(H2,16,26)(H,21,27)(H,24,25)(H4,17,18,19)/t10-/m0/s1.

What are the key properties of (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid?

(3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid has a molecular weight of 379.38 g/mol, XLogP of -1.86, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 20709770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).