2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride

C15H26Cl2N4O10S2 — CID 51353155

About 2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride

2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride (PubChem CID 51353155) has the molecular formula C15H26Cl2N4O10S2 and a molecular weight of 557.43 g/mol. Its IUPAC name is 2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride
• PubChem CID: 51353155
• Molecular Formula: C15H26Cl2N4O10S2
• Molecular Weight: 557.43 g/mol
• Exact Mass: 556.05
• IUPAC Name: 2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride
• SMILES: COC(=O)CC(NC(=O)C(N)CSSCC(N)C(=O)NC(CC(=O)O)C(=O)O)C(=O)O.Cl.Cl
• InChI: InChI=1S/C15H24N4O10S2.2ClH/c1-29-11(22)3-9(15(27)28)19-13(24)7(17)5-31-30-4-6(16)12(23)18-8(14(25)26)2-10(20)21;;/h6-9H,2-5,16-17H2,1H3,(H,18,23)(H,19,24)(H,20,21)(H,25,26)(H,27,28);2*1H
• InChIKey: NCZQDAKVWFOZDB-UHFFFAOYSA-N
• XLogP: -1.96
• TPSA: 248.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	557.43
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride?

The IUPAC name of 2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride (CID 51353155) is 2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride.

What is the SMILES notation for 2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride?

The canonical SMILES for 2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride is COC(=O)CC(NC(=O)C(N)CSSCC(N)C(=O)NC(CC(=O)O)C(=O)O)C(=O)O.Cl.Cl.

What is the InChIKey of 2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride?

The InChIKey is NCZQDAKVWFOZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O10S2.2ClH/c1-29-11(22)3-9(15(27)28)19-13(24)7(17)5-31-30-4-6(16)12(23)18-8(14(25)26)2-10(20)21;;/h6-9H,2-5,16-17H2,1H3,(H,18,23)(H,19,24)(H,20,21)(H,25,26)(H,27,28);2*1H.

What are the key properties of 2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride?

2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride has a molecular weight of 557.43 g/mol, XLogP of -1.96, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride is sourced from PubChem (CID 51353155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).