(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-aminooxy-4-oxobutanoic acid

C12H23N7O6 — CID 102422579

About (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-aminooxy-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-aminooxy-4-oxobutanoic acid (PubChem CID 102422579) has the molecular formula C12H23N7O6 and a molecular weight of 361.36 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-aminooxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-aminooxy-4-oxobutanoic acid
• PubChem CID: 102422579
• Molecular Formula: C12H23N7O6
• Molecular Weight: 361.36 g/mol
• Exact Mass: 361.17
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-aminooxy-4-oxobutanoic acid
• SMILES: NOC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C12H23N7O6/c13-6(2-1-3-17-12(14)15)10(23)18-5-8(20)19-7(4-9(21)22)11(24)25-16/h6-7H,1-5,13,16H2,(H,18,23)(H,19,20)(H,21,22)(H4,14,15,17)/t6-,7-/m0/s1
• InChIKey: FMLHFGRUPBXWOF-BQBZGAKWSA-N
• XLogP: -4.14
• TPSA: 238.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.36
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	7
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-aminooxy-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-aminooxy-4-oxobutanoic acid (CID 102422579) is (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-aminooxy-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-aminooxy-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-aminooxy-4-oxobutanoic acid is NOC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-aminooxy-4-oxobutanoic acid?

The InChIKey is FMLHFGRUPBXWOF-BQBZGAKWSA-N. The full InChI is InChI=1S/C12H23N7O6/c13-6(2-1-3-17-12(14)15)10(23)18-5-8(20)19-7(4-9(21)22)11(24)25-16/h6-7H,1-5,13,16H2,(H,18,23)(H,19,20)(H,21,22)(H4,14,15,17)/t6-,7-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-aminooxy-4-oxobutanoic acid?

(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-aminooxy-4-oxobutanoic acid has a molecular weight of 361.36 g/mol, XLogP of -4.14, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-aminooxy-4-oxobutanoic acid is sourced from PubChem (CID 102422579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).