(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid

C21H21N7O4 — CID 166558058

IUPAC(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid
SMILESC#CCC[C@H](NC(=O)c1ccc(NCCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C21H21N7O4/c1-2-3-4-15(20(31)32)26-18(29)12-5-7-13(8-6-12)23-10-9-14-11-24-17-16(25-14)19(30)28-21(22)27-17/h1,5-8,11,15,23H,3-4,9-10H2,(H,26,29)(H,31,32)(H3,22,24,27,28,30)/t15-/m0/s1
InChIKeyZMDHPQOCOOTMPR-HNNXBMFYSA-N
MW435.44 g/mol
LogP0.55
Rot. Bonds9

About (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid

(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid (PubChem CID 166558058) has the molecular formula C21H21N7O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid
PubChem CID166558058
Molecular FormulaC21H21N7O4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid
SMILESC#CCC[C@H](NC(=O)c1ccc(NCCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C21H21N7O4/c1-2-3-4-15(20(31)32)26-18(29)12-5-7-13(8-6-12)23-10-9-14-11-24-17-16(25-14)19(30)28-21(22)27-17/h1,5-8,11,15,23H,3-4,9-10H2,(H,26,29)(H,31,32)(H3,22,24,27,28,30)/t15-/m0/s1
InChIKeyZMDHPQOCOOTMPR-HNNXBMFYSA-N
XLogP0.55
TPSA175.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
(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
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
lithium;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 174810447
potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;chloride
CID 174962884
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylideneamino)-5-oxopentanoic acid
CID 163290687
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;zirconium
CID 175843245
potassium (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 135804810
copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 175191923
(2R)-2-[[(4S)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 137168942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid?
The IUPAC name of (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid (CID 166558058) is (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid?
The canonical SMILES for (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid is C#CCC[C@H](NC(=O)c1ccc(NCCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid?
The InChIKey is ZMDHPQOCOOTMPR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N7O4/c1-2-3-4-15(20(31)32)26-18(29)12-5-7-13(8-6-12)23-10-9-14-11-24-17-16(25-14)19(30)28-21(22)27-17/h1,5-8,11,15,23H,3-4,9-10H2,(H,26,29)(H,31,32)(H3,22,24,27,28,30)/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid?
(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid has a molecular weight of 435.44 g/mol, XLogP of 0.55, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]hex-5-ynoic acid is sourced from PubChem (CID 166558058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).