(2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C12H16O5 — CID 91666114

IUPAC(2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccco1)C(=O)O
InChIInChI=1S/C12H16O5/c1-12(2,3)17-11(15)9(10(13)14)7-8-5-4-6-16-8/h4-6,9H,7H2,1-3H3,(H,13,14)/t9-/m0/s1
InChIKeyRWRRSCHBRKKYAI-VIFPVBQESA-N
MW240.25 g/mol
LogP1.86
Rot. Bonds4

About (2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

(2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 91666114) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID91666114
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccco1)C(=O)O
InChIInChI=1S/C12H16O5/c1-12(2,3)17-11(15)9(10(13)14)7-8-5-4-6-16-8/h4-6,9H,7H2,1-3H3,(H,13,14)/t9-/m0/s1
InChIKeyRWRRSCHBRKKYAI-VIFPVBQESA-N
XLogP1.86
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid
CID 97184369
(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734631
tert-butyl (2R)-2-(furan-2-ylmethylamino)propanoate
CID 103773961
3-(furan-2-ylmethyl)pentane-2,4-dione
CID 101387929
tert-butyl 3-(furan-2-yl)propanoate
CID 63897010
(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 71433228
(2S)-2-(furan-2-ylmethyl)butanoic acid
CID 38989143
methyl (2S)-3-(furan-2-yl)-2-hydroxypropanoate
CID 15638338
(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666105
tert-butyl N-[1-(furan-2-yl)-3-phenylmethoxypropan-2-yl]carbamate
CID 132916154
2-(2-methylpropyl)furan;propanoic acid
CID 158583493
2,3-bis(furan-2-yl)propanoic acid
CID 151762874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of (2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 91666114) is (2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)[C@@H](Cc1ccco1)C(=O)O.
What is the InChIKey of (2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is RWRRSCHBRKKYAI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16O5/c1-12(2,3)17-11(15)9(10(13)14)7-8-5-4-6-16-8/h4-6,9H,7H2,1-3H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
(2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 240.25 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 91666114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).