2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid

C18H37N5O10S5 — CID 159528791

About 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid

2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid (PubChem CID 159528791) has the molecular formula C18H37N5O10S5 and a molecular weight of 643.85 g/mol. Its IUPAC name is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid
• PubChem CID: 159528791
• Molecular Formula: C18H37N5O10S5
• Molecular Weight: 643.85 g/mol
• Exact Mass: 643.11
• IUPAC Name: 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid
• SMILES: CNC(CS)C(=O)O.CNC(CSSCC(NC)C(=O)O)C(=O)O.NC(CSSCC(N)C(=O)O)C(=O)O
• InChI: InChI=1S/C8H16N2O4S2.C6H12N2O4S2.C4H9NO2S/c1-9-5(7(11)12)3-15-16-4-6(10-2)8(13)14;7-3(5(9)10)1-13-14-2-4(8)6(11)12;1-5-3(2-8)4(6)7/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14);3-4H,1-2,7-8H2,(H,9,10)(H,11,12);3,5,8H,2H2,1H3,(H,6,7)
• InChIKey: MCSNAUGSYHTZQD-UHFFFAOYSA-N
• XLogP: -1.51
• TPSA: 274.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.85
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid?

The IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid (CID 159528791) is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid?

The canonical SMILES for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid is CNC(CS)C(=O)O.CNC(CSSCC(NC)C(=O)O)C(=O)O.NC(CSSCC(N)C(=O)O)C(=O)O.

What is the InChIKey of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid?

The InChIKey is MCSNAUGSYHTZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S2.C6H12N2O4S2.C4H9NO2S/c1-9-5(7(11)12)3-15-16-4-6(10-2)8(13)14;7-3(5(9)10)1-13-14-2-4(8)6(11)12;1-5-3(2-8)4(6)7/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14);3-4H,1-2,7-8H2,(H,9,10)(H,11,12);3,5,8H,2H2,1H3,(H,6,7).

What are the key properties of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid?

2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid has a molecular weight of 643.85 g/mol, XLogP of -1.51, 19 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 159528791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).