(2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

C21H23N7O5 — CID 163598298

IUPAC(2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
SMILESCc1nc(N)c2nc(CN(C)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C21H23N7O5/c1-11-24-18(22)17-19(25-11)23-9-13(26-17)10-28(2)14-5-3-12(4-6-14)20(31)27-15(21(32)33)7-8-16(29)30/h3-6,9,15H,7-8,10H2,1-2H3,(H,27,31)(H,29,30)(H,32,33)(H2,22,23,24,25)/t15-/m1/s1
InChIKeyGVJOIYLIHIQUPQ-OAHLLOKOSA-N
MW453.46 g/mol
LogP0.99
Rot. Bonds9

About (2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

(2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 163598298) has the molecular formula C21H23N7O5 and a molecular weight of 453.46 g/mol. Its IUPAC name is (2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
PubChem CID163598298
Molecular FormulaC21H23N7O5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name(2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
SMILESCc1nc(N)c2nc(CN(C)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C21H23N7O5/c1-11-24-18(22)17-19(25-11)23-9-13(26-17)10-28(2)14-5-3-12(4-6-14)20(31)27-15(21(32)33)7-8-16(29)30/h3-6,9,15H,7-8,10H2,1-2H3,(H,27,31)(H,29,30)(H,32,33)(H2,22,23,24,25)/t15-/m1/s1
InChIKeyGVJOIYLIHIQUPQ-OAHLLOKOSA-N
XLogP0.99
TPSA184.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

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
(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
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
CID 14058547
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 135415773
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 136766503
2-amino-4-fluoropentanedioic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 87132085
4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid
CID 143991776
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid (CID 163598298) is (2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid is Cc1nc(N)c2nc(CN(C)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1.
What is the InChIKey of (2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is GVJOIYLIHIQUPQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N7O5/c1-11-24-18(22)17-19(25-11)23-9-13(26-17)10-28(2)14-5-3-12(4-6-14)20(31)27-15(21(32)33)7-8-16(29)30/h3-6,9,15H,7-8,10H2,1-2H3,(H,27,31)(H,29,30)(H,32,33)(H2,22,23,24,25)/t15-/m1/s1.
What are the key properties of (2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?
(2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 453.46 g/mol, XLogP of 0.99, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 163598298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).