2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride

C10H20Cl2N4O6S2 — CID 127239953

About 2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride

2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride (PubChem CID 127239953) has the molecular formula C10H20Cl2N4O6S2 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride
• PubChem CID: 127239953
• Molecular Formula: C10H20Cl2N4O6S2
• Molecular Weight: 427.33 g/mol
• Exact Mass: 426.02
• IUPAC Name: 2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride
• SMILES: Cl.Cl.N[C@@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C10H18N4O6S2.2ClH/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18;;/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18);2*1H/t5-,6-;;/m0../s1
• InChIKey: QANJEJOUEUMYGL-USPAICOZSA-N
• XLogP: -1.73
• TPSA: 184.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.33
LogP ≤ 5	-1.73
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride?

The IUPAC name of 2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride (CID 127239953) is 2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride.

What is the SMILES notation for 2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride?

The canonical SMILES for 2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride is Cl.Cl.N[C@@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride?

The InChIKey is QANJEJOUEUMYGL-USPAICOZSA-N. The full InChI is InChI=1S/C10H18N4O6S2.2ClH/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18;;/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18);2*1H/t5-,6-;;/m0../s1.

What are the key properties of 2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride?

2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride has a molecular weight of 427.33 g/mol, XLogP of -1.73, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride is sourced from PubChem (CID 127239953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).