(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;bis(prop-2-enamide)

C12H22N4O6S2 — CID 87270826

About (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;bis(prop-2-enamide)

(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;bis(prop-2-enamide) (PubChem CID 87270826) has the molecular formula C12H22N4O6S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;bis(prop-2-enamide).

Molecular Properties

• Compound Name: (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;bis(prop-2-enamide)
• PubChem CID: 87270826
• Molecular Formula: C12H22N4O6S2
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.10
• IUPAC Name: (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;bis(prop-2-enamide)
• SMILES: C=CC(N)=O.C=CC(N)=O.N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
• InChI: InChI=1S/C6H12N2O4S2.2C3H5NO/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;2*1-2-3(4)5/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);2*2H,1H2,(H2,4,5)/t3-,4-;;/m0../s1
• InChIKey: GVRRUSKBKXOYKB-RGVONZFCSA-N
• XLogP: -1.49
• TPSA: 212.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;bis(prop-2-enamide) (CID 87270826) is (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;bis(prop-2-enamide).

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

The canonical SMILES for (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;bis(prop-2-enamide) is C=CC(N)=O.C=CC(N)=O.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;bis(prop-2-enamide)?

The InChIKey is GVRRUSKBKXOYKB-RGVONZFCSA-N. The full InChI is InChI=1S/C6H12N2O4S2.2C3H5NO/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;2*1-2-3(4)5/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);2*2H,1H2,(H2,4,5)/t3-,4-;;/m0../s1.

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

(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;bis(prop-2-enamide) has a molecular weight of 382.46 g/mol, XLogP of -1.49, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;bis(prop-2-enamide) is sourced from PubChem (CID 87270826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).