methyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid

C26H30F3N7O7 — CID 136638247

IUPACmethyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.CCC[C@H](N)C(=O)OC
InChIInChI=1S/C20H17F3N6O5.C6H13NO2/c1-9(2)15(30)27-19-26-14-13(16(31)28-19)25-11(7-24-14)8-29(18(34)20(21,22)23)12-5-3-10(4-6-12)17(32)33;1-3-4-5(7)6(8)9-2/h3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);5H,3-4,7H2,1-2H3/t;5-/m.0/s1
InChIKeyXYOAZFXSZWGVBP-ZSCHJXSPSA-N
MW609.56 g/mol
LogP2.39
Rot. Bonds9

About methyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid

methyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 136638247) has the molecular formula C26H30F3N7O7 and a molecular weight of 609.56 g/mol. Its IUPAC name is methyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Namemethyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID136638247
Molecular FormulaC26H30F3N7O7
Molecular Weight609.56 g/mol
Exact Mass609.22
IUPAC Namemethyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.CCC[C@H](N)C(=O)OC
InChIInChI=1S/C20H17F3N6O5.C6H13NO2/c1-9(2)15(30)27-19-26-14-13(16(31)28-19)25-11(7-24-14)8-29(18(34)20(21,22)23)12-5-3-10(4-6-12)17(32)33;1-3-4-5(7)6(8)9-2/h3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);5H,3-4,7H2,1-2H3/t;5-/m.0/s1
InChIKeyXYOAZFXSZWGVBP-ZSCHJXSPSA-N
XLogP2.39
TPSA210.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.56
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid with MolForge

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Related Compounds

Folic Acid
CID 135398658
Folate
CID 135405876
Methopterin
CID 135434845
2-((4-((2-Amino-4-Oxo-1H-Pteridin-6-Yl)Methylamino)Benzoyl)Amino)Pentanedioic Acid
CID 135444779
CID 6037
CID 6037
Pteroic Acid
CID 135398749
Leteprinim
CID 135409548
N10-(Trifluoroacetyl)pteroic acid
CID 135405262
Pteroyltriglutamic acid
CID 135529112
Folic acid tetraglutamate
CID 135483919
Homofolate
CID 135460352
Dihomofolic acid
CID 135509541

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of methyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 136638247) is methyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for methyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for methyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid is CC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.CCC[C@H](N)C(=O)OC.
What is the InChIKey of methyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is XYOAZFXSZWGVBP-ZSCHJXSPSA-N. The full InChI is InChI=1S/C20H17F3N6O5.C6H13NO2/c1-9(2)15(30)27-19-26-14-13(16(31)28-19)25-11(7-24-14)8-29(18(34)20(21,22)23)12-5-3-10(4-6-12)17(32)33;1-3-4-5(7)6(8)9-2/h3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);5H,3-4,7H2,1-2H3/t;5-/m.0/s1.
What are the key properties of methyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
methyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 609.56 g/mol, XLogP of 2.39, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 136638247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).