(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

C24H30N8O8S — CID 175698944

About (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 175698944) has the molecular formula C24H30N8O8S and a molecular weight of 590.62 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 175698944
• Molecular Formula: C24H30N8O8S
• Molecular Weight: 590.62 g/mol
• Exact Mass: 590.19
• IUPAC Name: (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• SMILES: CSCC[C@H](N)C(=O)O.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C19H19N7O6.C5H11NO2S/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;1-9-3-2-4(6)5(7)8/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);4H,2-3,6H2,1H3,(H,7,8)/t12-;4-/m00/s1
• InChIKey: CZBSGPAVQNYIIE-GOYLBZKJSA-N
• XLogP: 0.11
• TPSA: 276.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	590.62
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 175698944) is (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is CSCC[C@H](N)C(=O)O.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is CZBSGPAVQNYIIE-GOYLBZKJSA-N. The full InChI is InChI=1S/C19H19N7O6.C5H11NO2S/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;1-9-3-2-4(6)5(7)8/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);4H,2-3,6H2,1H3,(H,7,8)/t12-;4-/m00/s1.

What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 590.62 g/mol, XLogP of 0.11, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 175698944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).