2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C16H29N5O10S3 — CID 174868868

About 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 174868868) has the molecular formula C16H29N5O10S3 and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 174868868
• Molecular Formula: C16H29N5O10S3
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.11
• IUPAC Name: 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O.NC(CSSCC(N)C(=O)O)C(=O)O
• InChI: InChI=1S/C10H17N3O6S.C6H12N2O4S2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;7-3(5(9)10)1-13-14-2-4(8)6(11)12/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
• InChIKey: IQTRCZCDRMZWCK-UHFFFAOYSA-N
• XLogP: -3.01
• TPSA: 285.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 174868868) is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CS)C(=O)NCC(=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;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is IQTRCZCDRMZWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O6S.C6H12N2O4S2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;7-3(5(9)10)1-13-14-2-4(8)6(11)12/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);3-4H,1-2,7-8H2,(H,9,10)(H,11,12).

What are the key properties of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 547.63 g/mol, XLogP of -3.01, 16 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 174868868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).