(2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid

C20H21FN8O5 — CID 10766811

IUPAC(2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](C[C@@H](F)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H21FN8O5/c1-29(8-10-7-24-16-14(25-10)15(22)27-20(23)28-16)11-4-2-9(3-5-11)17(30)26-13(19(33)34)6-12(21)18(31)32/h2-5,7,12-13H,6,8H2,1H3,(H,26,30)(H,31,32)(H,33,34)(H4,22,23,24,27,28)/t12-,13+/m1/s1
InChIKeyFPCVFWSJHMLPDB-OLZOCXBDSA-N
MW472.44 g/mol
LogP0.22
Rot. Bonds9

About (2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid

(2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid (PubChem CID 10766811) has the molecular formula C20H21FN8O5 and a molecular weight of 472.44 g/mol. Its IUPAC name is (2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid
PubChem CID10766811
Molecular FormulaC20H21FN8O5
Molecular Weight472.44 g/mol
Exact Mass472.16
IUPAC Name(2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](C[C@@H](F)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H21FN8O5/c1-29(8-10-7-24-16-14(25-10)15(22)27-20(23)28-16)11-4-2-9(3-5-11)17(30)26-13(19(33)34)6-12(21)18(31)32/h2-5,7,12-13H,6,8H2,1H3,(H,26,30)(H,31,32)(H,33,34)(H4,22,23,24,27,28)/t12-,13+/m1/s1
InChIKeyFPCVFWSJHMLPDB-OLZOCXBDSA-N
XLogP0.22
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid with MolForge

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Related Compounds

2-amino-4-fluoropentanedioic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 87132085
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-phenylpropanoic acid
CID 3052053
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
CID 14058547
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477
3-[1-(carboxymethyl)imidazol-4-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid
CID 10075354
(2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid
CID 10505285

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid?
The IUPAC name of (2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid (CID 10766811) is (2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid.
What is the SMILES notation for (2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid?
The canonical SMILES for (2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](C[C@@H](F)C(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid?
The InChIKey is FPCVFWSJHMLPDB-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H21FN8O5/c1-29(8-10-7-24-16-14(25-10)15(22)27-20(23)28-16)11-4-2-9(3-5-11)17(30)26-13(19(33)34)6-12(21)18(31)32/h2-5,7,12-13H,6,8H2,1H3,(H,26,30)(H,31,32)(H,33,34)(H4,22,23,24,27,28)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid?
(2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid has a molecular weight of 472.44 g/mol, XLogP of 0.22, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid is sourced from PubChem (CID 10766811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).