2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid

C18H14F3N7O5 — CID 166074895

IUPAC2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid
SMILESNc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)NCC(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C18H14F3N7O5/c19-18(20,21)16(33)28(10-3-1-8(2-4-10)14(31)24-6-11(29)30)7-9-5-23-13-12(25-9)15(32)27-17(22)26-13/h1-5H,6-7H2,(H,24,31)(H,29,30)(H3,22,23,26,27,32)
InChIKeyURLMHZBFJNUHMT-UHFFFAOYSA-N
MW465.35 g/mol
LogP0.21
Rot. Bonds6

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid (PubChem CID 166074895) has the molecular formula C18H14F3N7O5 and a molecular weight of 465.35 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid
PubChem CID166074895
Molecular FormulaC18H14F3N7O5
Molecular Weight465.35 g/mol
Exact Mass465.10
IUPAC Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid
SMILESNc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)NCC(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C18H14F3N7O5/c19-18(20,21)16(33)28(10-3-1-8(2-4-10)14(31)24-6-11(29)30)7-9-5-23-13-12(25-9)15(32)27-17(22)26-13/h1-5H,6-7H2,(H,24,31)(H,29,30)(H3,22,23,26,27,32)
InChIKeyURLMHZBFJNUHMT-UHFFFAOYSA-N
XLogP0.21
TPSA184.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid
CID 166074890
S-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate
CID 144714841
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[4-oxo-4-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(1-sulfanylpropan-2-ylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]butyl]benzamide
CID 137153595
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(4E,6E)-7-hydroxy-4-methylnona-4,6,8-trienyl]benzamide
CID 138510966
(2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 136644602
ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate
CID 135501238
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[4-(5-aminopentylamino)-4-oxobutyl]amino]-5-oxopentanoic acid
CID 144610537
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 144947751
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 136980975
tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 136614131
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(3-chloropropanoyl)amino]benzoyl]amino]pentanedioic acid
CID 135399073
tert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate
CID 139509419

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid (CID 166074895) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid is Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)NCC(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid?
The InChIKey is URLMHZBFJNUHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N7O5/c19-18(20,21)16(33)28(10-3-1-8(2-4-10)14(31)24-6-11(29)30)7-9-5-23-13-12(25-9)15(32)27-17(22)26-13/h1-5H,6-7H2,(H,24,31)(H,29,30)(H3,22,23,26,27,32).
What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid?
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid has a molecular weight of 465.35 g/mol, XLogP of 0.21, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 166074895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).