ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate

C13H14O4 — CID 23248824

IUPACethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C13H14O4/c1-2-17-13(16)12(15)11(14)9-8-10-6-4-3-5-7-10/h3-7,11-12,14-15H,2H2,1H3/t11-,12+/m1/s1
InChIKeyPRCGWPVSULUXCT-NEPJUHHUSA-N
MW234.25 g/mol
LogP0.32
Rot. Bonds3

About ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate

ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate (PubChem CID 23248824) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
PubChem CID23248824
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C13H14O4/c1-2-17-13(16)12(15)11(14)9-8-10-6-4-3-5-7-10/h3-7,11-12,14-15H,2H2,1H3/t11-,12+/m1/s1
InChIKeyPRCGWPVSULUXCT-NEPJUHHUSA-N
XLogP0.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate
CID 86069558
ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate
CID 15533210
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate
CID 10615521
ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate
CID 118648324
ethyl 2-(3-phenylprop-2-ynylamino)propanoate
CID 62340198
(2S,3R)-5-phenylpent-4-yne-2,3-diol
CID 130992150
ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate
CID 154718066
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
ethyl 2-hydroxy-3-phenylpentanoate
CID 66289618
butyl 3-phenylprop-2-ynoate
CID 11769566

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate?
The IUPAC name of ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate (CID 23248824) is ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate.
What is the SMILES notation for ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate?
The canonical SMILES for ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate is CCOC(=O)[C@@H](O)[C@H](O)C#Cc1ccccc1.
What is the InChIKey of ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate?
The InChIKey is PRCGWPVSULUXCT-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-17-13(16)12(15)11(14)9-8-10-6-4-3-5-7-10/h3-7,11-12,14-15H,2H2,1H3/t11-,12+/m1/s1.
What are the key properties of ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate?
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate has a molecular weight of 234.25 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate is sourced from PubChem (CID 23248824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).