(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-5-oxopentanoic acid

C18H23N3O8S — CID 87567713

About (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-5-oxopentanoic acid

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-5-oxopentanoic acid (PubChem CID 87567713) has the molecular formula C18H23N3O8S and a molecular weight of 441.46 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-5-oxopentanoic acid
• PubChem CID: 87567713
• Molecular Formula: C18H23N3O8S
• Molecular Weight: 441.46 g/mol
• Exact Mass: 441.12
• IUPAC Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-5-oxopentanoic acid
• SMILES: O=C(O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](/N=C/Cc1cc(O)ccc1O)C(=O)O
• InChI: InChI=1S/C18H23N3O8S/c22-11-1-3-14(23)10(7-11)5-6-19-12(18(28)29)2-4-15(24)21-13(9-30)17(27)20-8-16(25)26/h1,3,6-7,12-13,22-23,30H,2,4-5,8-9H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)/b19-6+/t12-,13-/m0/s1
• InChIKey: XRKQMCDOMOHYQV-GMVPJPDQSA-N
• XLogP: -0.44
• TPSA: 185.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.46
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-5-oxopentanoic acid (CID 87567713) is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-5-oxopentanoic acid is O=C(O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](/N=C/Cc1cc(O)ccc1O)C(=O)O.

What is the InChIKey of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-5-oxopentanoic acid?

The InChIKey is XRKQMCDOMOHYQV-GMVPJPDQSA-N. The full InChI is InChI=1S/C18H23N3O8S/c22-11-1-3-14(23)10(7-11)5-6-19-12(18(28)29)2-4-15(24)21-13(9-30)17(27)20-8-16(25)26/h1,3,6-7,12-13,22-23,30H,2,4-5,8-9H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)/b19-6+/t12-,13-/m0/s1.

What are the key properties of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-5-oxopentanoic acid?

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-5-oxopentanoic acid has a molecular weight of 441.46 g/mol, XLogP of -0.44, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-5-oxopentanoic acid is sourced from PubChem (CID 87567713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).