3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid

C19H25NO5 — CID 125153586

IUPAC3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@H]1CCCO1)C(=O)C[C@H]1OCCc2ccccc21
InChIInChI=1S/C19H25NO5/c21-18(12-17-16-6-2-1-4-14(16)8-11-25-17)20(9-7-19(22)23)13-15-5-3-10-24-15/h1-2,4,6,15,17H,3,5,7-13H2,(H,22,23)/t15-,17-/m1/s1
InChIKeyVIJGLEDUXANKNK-NVXWUHKLSA-N
MW347.41 g/mol
LogP2.17
Rot. Bonds7

About 3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid

3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 125153586) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
PubChem CID125153586
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@H]1CCCO1)C(=O)C[C@H]1OCCc2ccccc21
InChIInChI=1S/C19H25NO5/c21-18(12-17-16-6-2-1-4-14(16)8-11-25-17)20(9-7-19(22)23)13-15-5-3-10-24-15/h1-2,4,6,15,17H,3,5,7-13H2,(H,22,23)/t15-,17-/m1/s1
InChIKeyVIJGLEDUXANKNK-NVXWUHKLSA-N
XLogP2.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209810
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153450
3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82323382
3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703574
(1R)-N-(furan-2-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 124578245
3-[[2-(1-methylindol-3-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697832
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154378
3-[[(2R)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154380
3-[[(2R)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154377

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid (CID 125153586) is 3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid is O=C(O)CCN(C[C@H]1CCCO1)C(=O)C[C@H]1OCCc2ccccc21.
What is the InChIKey of 3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The InChIKey is VIJGLEDUXANKNK-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H25NO5/c21-18(12-17-16-6-2-1-4-14(16)8-11-25-17)20(9-7-19(22)23)13-15-5-3-10-24-15/h1-2,4,6,15,17H,3,5,7-13H2,(H,22,23)/t15-,17-/m1/s1.
What are the key properties of 3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 347.41 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 125153586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).