(2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid

C19H30N6O6 — CID 57132538

About (2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid

(2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid (PubChem CID 57132538) has the molecular formula C19H30N6O6 and a molecular weight of 438.49 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid
• PubChem CID: 57132538
• Molecular Formula: C19H30N6O6
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.22
• IUPAC Name: (2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid
• SMILES: C[C@@H](OC(=O)[C@@H](N)Cc1ccc(OC(=O)[C@@H](N)CCCN=C(N)N)cc1)[C@H](N)C(=O)O
• InChI: InChI=1S/C19H30N6O6/c1-10(15(22)16(26)27)30-18(29)14(21)9-11-4-6-12(7-5-11)31-17(28)13(20)3-2-8-25-19(23)24/h4-7,10,13-15H,2-3,8-9,20-22H2,1H3,(H,26,27)(H4,23,24,25)/t10-,13+,14+,15+/m1/s1
• InChIKey: MGDFKNWBNYJELG-KJEVXHAQSA-N
• XLogP: -1.81
• TPSA: 232.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid?

The IUPAC name of (2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid (CID 57132538) is (2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid?

The canonical SMILES for (2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid is C[C@@H](OC(=O)[C@@H](N)Cc1ccc(OC(=O)[C@@H](N)CCCN=C(N)N)cc1)[C@H](N)C(=O)O.

What is the InChIKey of (2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid?

The InChIKey is MGDFKNWBNYJELG-KJEVXHAQSA-N. The full InChI is InChI=1S/C19H30N6O6/c1-10(15(22)16(26)27)30-18(29)14(21)9-11-4-6-12(7-5-11)31-17(28)13(20)3-2-8-25-19(23)24/h4-7,10,13-15H,2-3,8-9,20-22H2,1H3,(H,26,27)(H4,23,24,25)/t10-,13+,14+,15+/m1/s1.

What are the key properties of (2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid?

(2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid has a molecular weight of 438.49 g/mol, XLogP of -1.81, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid is sourced from PubChem (CID 57132538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).