(2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

C19H18N6O6S — CID 151947786

About (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 151947786) has the molecular formula C19H18N6O6S and a molecular weight of 458.46 g/mol. Its IUPAC name is (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 151947786
• Molecular Formula: C19H18N6O6S
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.10
• IUPAC Name: (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)c1ccc(NCc2cnc3[nH]c(=S)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C19H18N6O6S/c26-13(27)6-5-12(18(30)31)23-16(28)9-1-3-10(4-2-9)20-7-11-8-21-15-14(22-11)17(29)25-19(32)24-15/h1-4,8,12,20H,5-7H2,(H,23,28)(H,26,27)(H,30,31)(H2,21,24,25,29,32)/t12-/m0/s1
• InChIKey: TVZSIECMQWNNKO-LBPRGKRZSA-N
• XLogP: 1.04
• TPSA: 190.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 151947786) is (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1ccc(NCc2cnc3[nH]c(=S)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is TVZSIECMQWNNKO-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N6O6S/c26-13(27)6-5-12(18(30)31)23-16(28)9-1-3-10(4-2-9)20-7-11-8-21-15-14(22-11)17(29)25-19(32)24-15/h1-4,8,12,20H,5-7H2,(H,23,28)(H,26,27)(H,30,31)(H2,21,24,25,29,32)/t12-/m0/s1.

What are the key properties of (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 458.46 g/mol, XLogP of 1.04, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 151947786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).