2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid

C26H29NO4 — CID 141396243

IUPAC2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid
SMILESC[C@@H](N[C@H]1CC[C@@H](c2ccc(OCC(O)C(=O)O)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C26H29NO4/c1-17(23-8-4-6-19-5-2-3-7-24(19)23)27-21-12-9-20(15-21)18-10-13-22(14-11-18)31-16-25(28)26(29)30/h2-8,10-11,13-14,17,20-21,25,27-28H,9,12,15-16H2,1H3,(H,29,30)/t17-,20-,21+,25?/m1/s1
InChIKeyMNVGWVDRCFIKHB-RGRJCUODSA-N
MW419.52 g/mol
LogP4.65
Rot. Bonds8

About 2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid

2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid (PubChem CID 141396243) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid
PubChem CID141396243
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid
SMILESC[C@@H](N[C@H]1CC[C@@H](c2ccc(OCC(O)C(=O)O)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C26H29NO4/c1-17(23-8-4-6-19-5-2-3-7-24(19)23)27-21-12-9-20(15-21)18-10-13-22(14-11-18)31-16-25(28)26(29)30/h2-8,10-11,13-14,17,20-21,25,27-28H,9,12,15-16H2,1H3,(H,29,30)/t17-,20-,21+,25?/m1/s1
InChIKeyMNVGWVDRCFIKHB-RGRJCUODSA-N
XLogP4.65
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid
CID 59617228
4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]benzoic acid
CID 59617339
4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoic acid
CID 68781148
2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride
CID 142764374
formic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol
CID 159697222
2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride
CID 68760842
3-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenyl]propanoic acid
CID 68783057
2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid
CID 59617292
N-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cycloheptyl]phenyl]acetamide
CID 59617302
2-[2-methyl-4-[(1R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetic acid
CID 143943984
N-hydroxy-4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 42624000
N-methyl-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 141396256

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid?
The IUPAC name of 2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid (CID 141396243) is 2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid is C[C@@H](N[C@H]1CC[C@@H](c2ccc(OCC(O)C(=O)O)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of 2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid?
The InChIKey is MNVGWVDRCFIKHB-RGRJCUODSA-N. The full InChI is InChI=1S/C26H29NO4/c1-17(23-8-4-6-19-5-2-3-7-24(19)23)27-21-12-9-20(15-21)18-10-13-22(14-11-18)31-16-25(28)26(29)30/h2-8,10-11,13-14,17,20-21,25,27-28H,9,12,15-16H2,1H3,(H,29,30)/t17-,20-,21+,25?/m1/s1.
What are the key properties of 2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid?
2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid has a molecular weight of 419.52 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid is sourced from PubChem (CID 141396243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).