(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid

C20H23N7O5 — CID 171621327

IUPAC(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid
SMILESCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3c(n2)C(O)N=C(N)N3)cc1)C(=O)O
InChIInChI=1S/C20H23N7O5/c1-10(28)2-7-14(19(31)32)25-17(29)11-3-5-12(6-4-11)22-8-13-9-23-16-15(24-13)18(30)27-20(21)26-16/h3-6,9,14,18,22,30H,2,7-8H2,1H3,(H,25,29)(H,31,32)(H3,21,23,26,27)/t14-,18?/m0/s1
InChIKeyQEWFKOZEFBDFKO-PIVQAISJSA-N
MW441.45 g/mol
LogP0.37
Rot. Bonds9

About (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid

(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid (PubChem CID 171621327) has the molecular formula C20H23N7O5 and a molecular weight of 441.45 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid
PubChem CID171621327
Molecular FormulaC20H23N7O5
Molecular Weight441.45 g/mol
Exact Mass441.18
IUPAC Name(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid
SMILESCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3c(n2)C(O)N=C(N)N3)cc1)C(=O)O
InChIInChI=1S/C20H23N7O5/c1-10(28)2-7-14(19(31)32)25-17(29)11-3-5-12(6-4-11)22-8-13-9-23-16-15(24-13)18(30)27-20(21)26-16/h3-6,9,14,18,22,30H,2,7-8H2,1H3,(H,25,29)(H,31,32)(H3,21,23,26,27)/t14-,18?/m0/s1
InChIKeyQEWFKOZEFBDFKO-PIVQAISJSA-N
XLogP0.37
TPSA191.92 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 50.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid
CID 168850118
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
(2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 58391626
calcium;(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate;acetate
CID 141230739
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
(2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 151947786
2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid
CID 136987207
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;phosphane
CID 162082079
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;molybdenum
CID 174873734

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid (CID 171621327) is (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid is CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3c(n2)C(O)N=C(N)N3)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid?
The InChIKey is QEWFKOZEFBDFKO-PIVQAISJSA-N. The full InChI is InChI=1S/C20H23N7O5/c1-10(28)2-7-14(19(31)32)25-17(29)11-3-5-12(6-4-11)22-8-13-9-23-16-15(24-13)18(30)27-20(21)26-16/h3-6,9,14,18,22,30H,2,7-8H2,1H3,(H,25,29)(H,31,32)(H3,21,23,26,27)/t14-,18?/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid?
(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid has a molecular weight of 441.45 g/mol, XLogP of 0.37, 9 rotatable bonds, 6 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-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 171621327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).