2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid

C15H23N3O10S — CID 90412230

About 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid (PubChem CID 90412230) has the molecular formula C15H23N3O10S and a molecular weight of 437.43 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid
• PubChem CID: 90412230
• Molecular Formula: C15H23N3O10S
• Molecular Weight: 437.43 g/mol
• Exact Mass: 437.11
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid
• SMILES: COC(=O)/C=C/C(=O)O.NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C10H17N3O6S.C5H6O4/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;1-9-5(8)3-2-4(6)7/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);2-3H,1H3,(H,6,7)/b;3-2+
• InChIKey: GZWBRAJIAHLFGO-ZPYUXNTASA-N
• XLogP: -2.41
• TPSA: 222.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.43
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid (CID 90412230) is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid is COC(=O)/C=C/C(=O)O.NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid?

The InChIKey is GZWBRAJIAHLFGO-ZPYUXNTASA-N. The full InChI is InChI=1S/C10H17N3O6S.C5H6O4/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;1-9-5(8)3-2-4(6)7/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);2-3H,1H3,(H,6,7)/b;3-2+.

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid?

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid has a molecular weight of 437.43 g/mol, XLogP of -2.41, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 90412230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).