3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

C17H23NO5 — CID 104889539

IUPAC3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC1(C)CCC(CC(NC(=O)OCc2ccccc2)C(=O)O)O1
InChIInChI=1S/C17H23NO5/c1-17(2)9-8-13(23-17)10-14(15(19)20)18-16(21)22-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyBEEHLFVNEJZDPK-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.71
Rot. Bonds6

About 3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 104889539) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID104889539
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC1(C)CCC(CC(NC(=O)OCc2ccccc2)C(=O)O)O1
InChIInChI=1S/C17H23NO5/c1-17(2)9-8-13(23-17)10-14(15(19)20)18-16(21)22-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyBEEHLFVNEJZDPK-UHFFFAOYSA-N
XLogP2.71
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5,5-dimethyloxolan-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 104889540
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18641965
(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129353954
3-(4-ethylmorpholin-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103717728
cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid
CID 54279840
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
(2R)-3-(2,6-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 73013240
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 171113834
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
CID 131718648

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 104889539) is 3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is CC1(C)CCC(CC(NC(=O)OCc2ccccc2)C(=O)O)O1.
What is the InChIKey of 3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is BEEHLFVNEJZDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2)9-8-13(23-17)10-14(15(19)20)18-16(21)22-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 104889539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).