(2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxypropanoyl]oxybutanoyl]oxypropanoic acid

C15H28N4O8S — CID 174442820

About (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxypropanoyl]oxybutanoyl]oxypropanoic acid

(2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxypropanoyl]oxybutanoyl]oxypropanoic acid (PubChem CID 174442820) has the molecular formula C15H28N4O8S and a molecular weight of 424.48 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxypropanoyl]oxybutanoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxypropanoyl]oxybutanoyl]oxypropanoic acid
• PubChem CID: 174442820
• Molecular Formula: C15H28N4O8S
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.16
• IUPAC Name: (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxypropanoyl]oxybutanoyl]oxypropanoic acid
• SMILES: CSCC[C@H](N)C(=O)OC[C@H](N)C(=O)O[C@H](C)[C@H](N)C(=O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C15H28N4O8S/c1-7(11(19)15(24)26-5-9(17)12(20)21)27-14(23)10(18)6-25-13(22)8(16)3-4-28-2/h7-11H,3-6,16-19H2,1-2H3,(H,20,21)/t7-,8+,9+,10+,11+/m1/s1
• InChIKey: HJCJZDDPHCBLEZ-NMUGVGKYSA-N
• XLogP: -2.85
• TPSA: 220.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	-2.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxypropanoyl]oxybutanoyl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxypropanoyl]oxybutanoyl]oxypropanoic acid (CID 174442820) is (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxypropanoyl]oxybutanoyl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxypropanoyl]oxybutanoyl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxypropanoyl]oxybutanoyl]oxypropanoic acid is CSCC[C@H](N)C(=O)OC[C@H](N)C(=O)O[C@H](C)[C@H](N)C(=O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxypropanoyl]oxybutanoyl]oxypropanoic acid?

The InChIKey is HJCJZDDPHCBLEZ-NMUGVGKYSA-N. The full InChI is InChI=1S/C15H28N4O8S/c1-7(11(19)15(24)26-5-9(17)12(20)21)27-14(23)10(18)6-25-13(22)8(16)3-4-28-2/h7-11H,3-6,16-19H2,1-2H3,(H,20,21)/t7-,8+,9+,10+,11+/m1/s1.

What are the key properties of (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxypropanoyl]oxybutanoyl]oxypropanoic acid?

(2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxypropanoyl]oxybutanoyl]oxypropanoic acid has a molecular weight of 424.48 g/mol, XLogP of -2.85, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxypropanoyl]oxybutanoyl]oxypropanoic acid is sourced from PubChem (CID 174442820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).