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

C28H31NO5 — CID 20627863

IUPAC3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)CCC(CNCC(O)COc1ccccc1-c1ccccc1)O2
InChIInChI=1S/C28H31NO5/c30-23(19-33-27-9-5-4-8-25(27)21-6-2-1-3-7-21)17-29-18-24-13-12-22-16-20(11-15-28(31)32)10-14-26(22)34-24/h1-10,14,16,23-24,29-30H,11-13,15,17-19H2,(H,31,32)
InChIKeyRPMDZTNXASZWGX-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.09
Rot. Bonds11

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

3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid (PubChem CID 20627863) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
PubChem CID20627863
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)CCC(CNCC(O)COc1ccccc1-c1ccccc1)O2
InChIInChI=1S/C28H31NO5/c30-23(19-33-27-9-5-4-8-25(27)21-6-2-1-3-7-21)17-29-18-24-13-12-22-16-20(11-15-28(31)32)10-14-26(22)34-24/h1-10,14,16,23-24,29-30H,11-13,15,17-19H2,(H,31,32)
InChIKeyRPMDZTNXASZWGX-UHFFFAOYSA-N
XLogP4.09
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid?
The IUPAC name of 3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid (CID 20627863) is 3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid?
The canonical SMILES for 3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)CCC(CNCC(O)COc1ccccc1-c1ccccc1)O2.
What is the InChIKey of 3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid?
The InChIKey is RPMDZTNXASZWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c30-23(19-33-27-9-5-4-8-25(27)21-6-2-1-3-7-21)17-29-18-24-13-12-22-16-20(11-15-28(31)32)10-14-26(22)34-24/h1-10,14,16,23-24,29-30H,11-13,15,17-19H2,(H,31,32).
What are the key properties of 3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid?
3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.09, 11 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-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid is sourced from PubChem (CID 20627863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).