(2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid

C13H16O6 — CID 141000752

IUPAC(2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid
SMILESO=C(O)[C@H](O)[C@@H](O)C(=O)OCCCc1ccccc1
InChIInChI=1S/C13H16O6/c14-10(12(16)17)11(15)13(18)19-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10-11,14-15H,4,7-8H2,(H,16,17)/t10-,11-/m1/s1
InChIKeyMGAJHAXGNUSCPF-GHMZBOCLSA-N
MW268.26 g/mol
LogP-0.03
Rot. Bonds7

About (2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid

(2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid (PubChem CID 141000752) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid
PubChem CID141000752
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name(2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid
SMILESO=C(O)[C@H](O)[C@@H](O)C(=O)OCCCc1ccccc1
InChIInChI=1S/C13H16O6/c14-10(12(16)17)11(15)13(18)19-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10-11,14-15H,4,7-8H2,(H,16,17)/t10-,11-/m1/s1
InChIKeyMGAJHAXGNUSCPF-GHMZBOCLSA-N
XLogP-0.03
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
3-phenylpropyl 3-chloro-3-hydroxypropanoate
CID 174637826
3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate
CID 57196308
bis(3-phenylpropyl) hexanedioate
CID 59854363
3-phenylpropyl 3-amino-2-methoxypropanoate
CID 114144556
bis(3-phenylpropyl) decanedioate
CID 91710064
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
3-phenylpropyl 4-chlorobenzoate
CID 576426
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758
3-phenylpropyl 2-heptylundecanoate
CID 129279131
8-phenyloctyl carbamate
CID 67180735

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid?
The IUPAC name of (2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid (CID 141000752) is (2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid is O=C(O)[C@H](O)[C@@H](O)C(=O)OCCCc1ccccc1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid?
The InChIKey is MGAJHAXGNUSCPF-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H16O6/c14-10(12(16)17)11(15)13(18)19-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10-11,14-15H,4,7-8H2,(H,16,17)/t10-,11-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid?
(2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid has a molecular weight of 268.26 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid is sourced from PubChem (CID 141000752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).