(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid

C25H36N8O8S — CID 160809207

IUPAC(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
SMILESCN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.CSCC[C@H](N)C(=O)O
InChIInChI=1S/C20H25N7O6.C5H11NO2S/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;1-9-3-2-4(6)5(7)8/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);4H,2-3,6H2,1H3,(H,7,8)/t12?,13-;4-/m00/s1
InChIKeySECAYRBIBMWGIA-ZXEZFJQZSA-N
MW608.68 g/mol
LogP-0.11
Rot. Bonds13

About (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid (PubChem CID 160809207) has the molecular formula C25H36N8O8S and a molecular weight of 608.68 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
PubChem CID160809207
Molecular FormulaC25H36N8O8S
Molecular Weight608.68 g/mol
Exact Mass608.24
IUPAC Name(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
SMILESCN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.CSCC[C@H](N)C(=O)O
InChIInChI=1S/C20H25N7O6.C5H11NO2S/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;1-9-3-2-4(6)5(7)8/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);4H,2-3,6H2,1H3,(H,7,8)/t12?,13-;4-/m00/s1
InChIKeySECAYRBIBMWGIA-ZXEZFJQZSA-N
XLogP-0.11
TPSA266.09 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 5-0.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
CID 135398561
magnesium;2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 175344556
2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid
CID 174215880
(2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 136728644
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 136728640
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 137205718
(4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 137292084
magnesium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 137216662
calcium;(4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate;chloride
CID 171482435
lithium 4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 175344552
2-[[4-[2-(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid
CID 135488934
2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid
CID 174976539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid (CID 160809207) is (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid is CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.CSCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid?
The InChIKey is SECAYRBIBMWGIA-ZXEZFJQZSA-N. The full InChI is InChI=1S/C20H25N7O6.C5H11NO2S/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;1-9-3-2-4(6)5(7)8/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);4H,2-3,6H2,1H3,(H,7,8)/t12?,13-;4-/m00/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid has a molecular weight of 608.68 g/mol, XLogP of -0.11, 13 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 160809207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).