methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate

C10H13NO5 — CID 171895095

IUPACmethyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ncccc1O
InChIInChI=1S/C10H13NO5/c1-16-8(14)5-7(13)10(15)9-6(12)3-2-4-11-9/h2-4,7,10,12-13,15H,5H2,1H3
InChIKeyCKLMHHYTBNOVBI-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.26
Rot. Bonds4

About methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate

methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate (PubChem CID 171895095) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate
PubChem CID171895095
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Namemethyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ncccc1O
InChIInChI=1S/C10H13NO5/c1-16-8(14)5-7(13)10(15)9-6(12)3-2-4-11-9/h2-4,7,10,12-13,15H,5H2,1H3
InChIKeyCKLMHHYTBNOVBI-UHFFFAOYSA-N
XLogP-0.26
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanamide
CID 171898678
methyl 3,4-dihydroxy-4-(2-methoxy-3-pyridinyl)butanoate
CID 171895384
methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate
CID 171895577
methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate
CID 171894999
4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol
CID 171891513
methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate
CID 171894979
(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63303459
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
methyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate
CID 171895773
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
methyl 4-(5-amino-2-pyridinyl)-3,4-dihydroxybutanoate
CID 171895049
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate (CID 171895095) is methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate is COC(=O)CC(O)C(O)c1ncccc1O.
What is the InChIKey of methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate?
The InChIKey is CKLMHHYTBNOVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-16-8(14)5-7(13)10(15)9-6(12)3-2-4-11-9/h2-4,7,10,12-13,15H,5H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate?
methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate has a molecular weight of 227.22 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate is sourced from PubChem (CID 171895095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).