2,3-bis[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxy]propyl (2S)-2-amino-4-methylsulfanylbutanoate;prop-2-enoic acid

C21H39N3O8S3 — CID 87480288

About 2,3-bis[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxy]propyl (2S)-2-amino-4-methylsulfanylbutanoate;prop-2-enoic acid

2,3-bis[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxy]propyl (2S)-2-amino-4-methylsulfanylbutanoate;prop-2-enoic acid (PubChem CID 87480288) has the molecular formula C21H39N3O8S3 and a molecular weight of 557.76 g/mol. Its IUPAC name is 2,3-bis[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxy]propyl (2S)-2-amino-4-methylsulfanylbutanoate;prop-2-enoic acid.

Molecular Properties

• Compound Name: 2,3-bis[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxy]propyl (2S)-2-amino-4-methylsulfanylbutanoate;prop-2-enoic acid
• PubChem CID: 87480288
• Molecular Formula: C21H39N3O8S3
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.19
• IUPAC Name: 2,3-bis[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxy]propyl (2S)-2-amino-4-methylsulfanylbutanoate;prop-2-enoic acid
• SMILES: C=CC(=O)O.CSCC[C@H](N)C(=O)OCC(COC(=O)[C@@H](N)CCSC)OC(=O)[C@@H](N)CCSC
• InChI: InChI=1S/C18H35N3O6S3.C3H4O2/c1-28-7-4-13(19)16(22)25-10-12(27-18(24)15(21)6-9-30-3)11-26-17(23)14(20)5-8-29-2;1-2-3(4)5/h12-15H,4-11,19-21H2,1-3H3;2H,1H2,(H,4,5)/t13-,14-,15-;/m0./s1
• InChIKey: HLPAAIBLBNDVOU-WDTSGDEMSA-N
• XLogP: 0.48
• TPSA: 194.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxy]propyl (2S)-2-amino-4-methylsulfanylbutanoate;prop-2-enoic acid?

The IUPAC name of 2,3-bis[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxy]propyl (2S)-2-amino-4-methylsulfanylbutanoate;prop-2-enoic acid (CID 87480288) is 2,3-bis[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxy]propyl (2S)-2-amino-4-methylsulfanylbutanoate;prop-2-enoic acid.

What is the SMILES notation for 2,3-bis[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxy]propyl (2S)-2-amino-4-methylsulfanylbutanoate;prop-2-enoic acid?

The canonical SMILES for 2,3-bis[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxy]propyl (2S)-2-amino-4-methylsulfanylbutanoate;prop-2-enoic acid is C=CC(=O)O.CSCC[C@H](N)C(=O)OCC(COC(=O)[C@@H](N)CCSC)OC(=O)[C@@H](N)CCSC.

What is the InChIKey of 2,3-bis[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxy]propyl (2S)-2-amino-4-methylsulfanylbutanoate;prop-2-enoic acid?

The InChIKey is HLPAAIBLBNDVOU-WDTSGDEMSA-N. The full InChI is InChI=1S/C18H35N3O6S3.C3H4O2/c1-28-7-4-13(19)16(22)25-10-12(27-18(24)15(21)6-9-30-3)11-26-17(23)14(20)5-8-29-2;1-2-3(4)5/h12-15H,4-11,19-21H2,1-3H3;2H,1H2,(H,4,5)/t13-,14-,15-;/m0./s1.

What are the key properties of 2,3-bis[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxy]propyl (2S)-2-amino-4-methylsulfanylbutanoate;prop-2-enoic acid?

2,3-bis[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxy]propyl (2S)-2-amino-4-methylsulfanylbutanoate;prop-2-enoic acid has a molecular weight of 557.76 g/mol, XLogP of 0.48, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxy]propyl (2S)-2-amino-4-methylsulfanylbutanoate;prop-2-enoic acid is sourced from PubChem (CID 87480288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).