(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate

C12H24N4O7S2 — CID 161333292

About (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate

(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate (PubChem CID 161333292) has the molecular formula C12H24N4O7S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate
• PubChem CID: 161333292
• Molecular Formula: C12H24N4O7S2
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.11
• IUPAC Name: (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate
• SMILES: CC(N)C(=O)OC(=O)C(C)N.N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
• InChI: InChI=1S/C6H12N2O4S2.C6H12N2O3/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;1-3(7)5(9)11-6(10)4(2)8/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);3-4H,7-8H2,1-2H3/t3-,4-;/m0./s1
• InChIKey: VLRWPNSFFZMJHJ-MMALYQPHSA-N
• XLogP: -2.06
• TPSA: 222.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate?

The IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate (CID 161333292) is (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate.

What is the SMILES notation for (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate?

The canonical SMILES for (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate is CC(N)C(=O)OC(=O)C(C)N.N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate?

The InChIKey is VLRWPNSFFZMJHJ-MMALYQPHSA-N. The full InChI is InChI=1S/C6H12N2O4S2.C6H12N2O3/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;1-3(7)5(9)11-6(10)4(2)8/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);3-4H,7-8H2,1-2H3/t3-,4-;/m0./s1.

What are the key properties of (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate?

(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate has a molecular weight of 400.48 g/mol, XLogP of -2.06, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate is sourced from PubChem (CID 161333292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).