(2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

C19H23N7O6 — CID 58391626

IUPAC(2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESNC1=NC(O)C2=C(NCC(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=N2)N1
InChIInChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,17,21-22,30H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,25,26)/t12-,17?/m0/s1
InChIKeyCMNGQJRKZFWEFY-WHUIICBVSA-N
MW445.44 g/mol
LogP-1.40
Rot. Bonds9

About (2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 58391626) has the molecular formula C19H23N7O6 and a molecular weight of 445.44 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
PubChem CID58391626
Molecular FormulaC19H23N7O6
Molecular Weight445.44 g/mol
Exact Mass445.17
IUPAC Name(2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESNC1=NC(O)C2=C(NCC(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=N2)N1
InChIInChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,17,21-22,30H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,25,26)/t12-,17?/m0/s1
InChIKeyCMNGQJRKZFWEFY-WHUIICBVSA-N
XLogP-1.40
TPSA210.76 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 5-1.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 174459079
calcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate
CID 172854023
(2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid
CID 137203325
(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid
CID 171621327
(2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyloxy-5-oxopentanoic acid
CID 153313446
(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid
CID 168850118
2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 137099836
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;chloride
CID 174962884
(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
CID 135398561
(2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135450844
(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135612787

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 58391626) is (2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is NC1=NC(O)C2=C(NCC(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=N2)N1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is CMNGQJRKZFWEFY-WHUIICBVSA-N. The full InChI is InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,17,21-22,30H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,25,26)/t12-,17?/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 445.44 g/mol, XLogP of -1.40, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 58391626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).