(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid

C21H24N8O6 — CID 21144557

IUPAC(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2nc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C21H24N8O6/c22-17-16-18(28-21(23)27-17)24-9-12(25-16)10-29(7-8-30)13-3-1-11(2-4-13)19(33)26-14(20(34)35)5-6-15(31)32/h1-4,9,14,30H,5-8,10H2,(H,26,33)(H,31,32)(H,34,35)(H4,22,23,24,27,28)/t14-/m0/s1
InChIKeyBKJRBJFAWQCYRB-AWEZNQCLSA-N
MW484.47 g/mol
LogP-0.37
Rot. Bonds11

About (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid (PubChem CID 21144557) has the molecular formula C21H24N8O6 and a molecular weight of 484.47 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid
PubChem CID21144557
Molecular FormulaC21H24N8O6
Molecular Weight484.47 g/mol
Exact Mass484.18
IUPAC Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2nc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C21H24N8O6/c22-17-16-18(28-21(23)27-17)24-9-12(25-16)10-29(7-8-30)13-3-1-11(2-4-13)19(33)26-14(20(34)35)5-6-15(31)32/h1-4,9,14,30H,5-8,10H2,(H,26,33)(H,31,32)(H,34,35)(H4,22,23,24,27,28)/t14-/m0/s1
InChIKeyBKJRBJFAWQCYRB-AWEZNQCLSA-N
XLogP-0.37
TPSA230.77 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500484.47
LogP ≤ 5-0.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]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-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate
CID 131883762
2-amino-4-fluoropentanedioic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 87132085
(2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 163598298
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 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid (CID 21144557) is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid is Nc1nc(N)c2nc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1.
What is the InChIKey of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid?
The InChIKey is BKJRBJFAWQCYRB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N8O6/c22-17-16-18(28-21(23)27-17)24-9-12(25-16)10-29(7-8-30)13-3-1-11(2-4-13)19(33)26-14(20(34)35)5-6-15(31)32/h1-4,9,14,30H,5-8,10H2,(H,26,33)(H,31,32)(H,34,35)(H4,22,23,24,27,28)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid has a molecular weight of 484.47 g/mol, XLogP of -0.37, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 21144557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).