2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid

C20H23NO5 — CID 90391685

IUPAC2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid
SMILESC#CCCC(Cc1cnc(C)c(O)c1CC(CCC#C)C(=O)O)C(=O)O
InChIInChI=1S/C20H23NO5/c1-4-6-8-14(19(23)24)10-16-12-21-13(3)18(22)17(16)11-15(20(25)26)9-7-5-2/h1-2,12,14-15,22H,6-11H2,3H3,(H,23,24)(H,25,26)
InChIKeyBPTCFDSCQQHWSJ-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.41
Rot. Bonds10

About 2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid

2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid (PubChem CID 90391685) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid.

Molecular Properties

Compound Name2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid
PubChem CID90391685
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid
SMILESC#CCCC(Cc1cnc(C)c(O)c1CC(CCC#C)C(=O)O)C(=O)O
InChIInChI=1S/C20H23NO5/c1-4-6-8-14(19(23)24)10-16-12-21-13(3)18(22)17(16)11-15(20(25)26)9-7-5-2/h1-2,12,14-15,22H,6-11H2,3H3,(H,23,24)(H,25,26)
InChIKeyBPTCFDSCQQHWSJ-UHFFFAOYSA-N
XLogP2.41
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid with MolForge

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Related Compounds

2-[(4-methylphenyl)methyl]hex-5-ynoic acid
CID 79419258
[3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate
CID 135331323
[4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate
CID 146534531
5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol
CID 116686523
2-[(3-fluorophenyl)methyl]hex-5-ynoic acid
CID 79418723
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrobromide
CID 172706015
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride
CID 158319620
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid
CID 175280730
(2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid
CID 91009886
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid
CID 126476629
2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid
CID 170825381
5-ethynyl-4-(hydroxymethyl)-2-methylpyridin-3-ol
CID 13491773

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid?
The IUPAC name of 2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid (CID 90391685) is 2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid.
What is the SMILES notation for 2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid?
The canonical SMILES for 2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid is C#CCCC(Cc1cnc(C)c(O)c1CC(CCC#C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid?
The InChIKey is BPTCFDSCQQHWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-4-6-8-14(19(23)24)10-16-12-21-13(3)18(22)17(16)11-15(20(25)26)9-7-5-2/h1-2,12,14-15,22H,6-11H2,3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid?
2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.41, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-carboxyhex-5-ynyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl]hex-5-ynoic acid is sourced from PubChem (CID 90391685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).