3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid

C22H27NO5 — CID 22744231

IUPAC3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)CCC(CNCC(O)COc1ccccc1)O2
InChIInChI=1S/C22H27NO5/c24-18(15-27-19-4-2-1-3-5-19)13-23-14-20-9-8-17-12-16(7-11-22(25)26)6-10-21(17)28-20/h1-6,10,12,18,20,23-24H,7-9,11,13-15H2,(H,25,26)
InChIKeySGWKOXFMBKPROO-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.43
Rot. Bonds10

About 3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid

3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid (PubChem CID 22744231) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
PubChem CID22744231
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)CCC(CNCC(O)COc1ccccc1)O2
InChIInChI=1S/C22H27NO5/c24-18(15-27-19-4-2-1-3-5-19)13-23-14-20-9-8-17-12-16(7-11-22(25)26)6-10-21(17)28-20/h1-6,10,12,18,20,23-24H,7-9,11,13-15H2,(H,25,26)
InChIKeySGWKOXFMBKPROO-UHFFFAOYSA-N
XLogP2.43
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid with MolForge

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Related Compounds

tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 59060780
3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 20627863
tert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 59060814
4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 59060829
N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide
CID 139997501
4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627899
1-(1,3-benzodioxol-5-yloxy)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propan-2-ol
CID 3068438
3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride
CID 69329309
3-[[6-[(2-hydroxy-3-phenoxypropyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride
CID 69329308
4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627876
2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
CID 87712639
4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627893

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid?
The IUPAC name of 3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid (CID 22744231) is 3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid?
The canonical SMILES for 3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)CCC(CNCC(O)COc1ccccc1)O2.
What is the InChIKey of 3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid?
The InChIKey is SGWKOXFMBKPROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c24-18(15-27-19-4-2-1-3-5-19)13-23-14-20-9-8-17-12-16(7-11-22(25)26)6-10-21(17)28-20/h1-6,10,12,18,20,23-24H,7-9,11,13-15H2,(H,25,26).
What are the key properties of 3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid?
3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid has a molecular weight of 385.46 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid is sourced from PubChem (CID 22744231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).