(2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(2,2-dimethylpropanoylamino)acetic acid

C11H17NO4 — CID 46189630

IUPAC(2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(2,2-dimethylpropanoylamino)acetic acid
SMILESCC(C)(C)C(=O)N[C@H](C(=O)O)[C@@H]1C=CCO1
InChIInChI=1S/C11H17NO4/c1-11(2,3)10(15)12-8(9(13)14)7-5-4-6-16-7/h4-5,7-8H,6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
InChIKeyIWWFYVASIDBDGE-YUMQZZPRSA-N
MW227.26 g/mol
LogP0.56
Rot. Bonds3

About (2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(2,2-dimethylpropanoylamino)acetic acid

(2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(2,2-dimethylpropanoylamino)acetic acid (PubChem CID 46189630) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(2,2-dimethylpropanoylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(2,2-dimethylpropanoylamino)acetic acid
PubChem CID46189630
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(2,2-dimethylpropanoylamino)acetic acid
SMILESCC(C)(C)C(=O)N[C@H](C(=O)O)[C@@H]1C=CCO1
InChIInChI=1S/C11H17NO4/c1-11(2,3)10(15)12-8(9(13)14)7-5-4-6-16-7/h4-5,7-8H,6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
InChIKeyIWWFYVASIDBDGE-YUMQZZPRSA-N
XLogP0.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(2,2-dimethylpropanoylamino)acetic acid?
The IUPAC name of (2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(2,2-dimethylpropanoylamino)acetic acid (CID 46189630) is (2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(2,2-dimethylpropanoylamino)acetic acid.
What is the SMILES notation for (2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(2,2-dimethylpropanoylamino)acetic acid?
The canonical SMILES for (2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(2,2-dimethylpropanoylamino)acetic acid is CC(C)(C)C(=O)N[C@H](C(=O)O)[C@@H]1C=CCO1.
What is the InChIKey of (2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(2,2-dimethylpropanoylamino)acetic acid?
The InChIKey is IWWFYVASIDBDGE-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)10(15)12-8(9(13)14)7-5-4-6-16-7/h4-5,7-8H,6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(2,2-dimethylpropanoylamino)acetic acid?
(2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(2,2-dimethylpropanoylamino)acetic acid has a molecular weight of 227.26 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(2,2-dimethylpropanoylamino)acetic acid is sourced from PubChem (CID 46189630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).