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

C26H29NO2 — CID 42601459

IUPAC3-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoic acid
SMILESC[C@@H](N[C@H]1CC[C@H](c2ccc(CCC(=O)O)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C26H29NO2/c1-18(24-8-4-6-21-5-2-3-7-25(21)24)27-23-15-14-22(17-23)20-12-9-19(10-13-20)11-16-26(28)29/h2-10,12-13,18,22-23,27H,11,14-17H2,1H3,(H,28,29)/t18-,22+,23+/m1/s1
InChIKeyWBGCUCXHNLOCLP-LEOXJPRUSA-N
MW387.52 g/mol
LogP5.84
Rot. Bonds7

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

3-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoic acid (PubChem CID 42601459) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 3-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoic acid
PubChem CID42601459
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name3-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoic acid
SMILESC[C@@H](N[C@H]1CC[C@H](c2ccc(CCC(=O)O)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C26H29NO2/c1-18(24-8-4-6-21-5-2-3-7-25(21)24)27-23-15-14-22(17-23)20-12-9-19(10-13-20)11-16-26(28)29/h2-10,12-13,18,22-23,27H,11,14-17H2,1H3,(H,28,29)/t18-,22+,23+/m1/s1
InChIKeyWBGCUCXHNLOCLP-LEOXJPRUSA-N
XLogP5.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoic acid (CID 42601459) is 3-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoic acid is C[C@@H](N[C@H]1CC[C@H](c2ccc(CCC(=O)O)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of 3-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoic acid?
The InChIKey is WBGCUCXHNLOCLP-LEOXJPRUSA-N. The full InChI is InChI=1S/C26H29NO2/c1-18(24-8-4-6-21-5-2-3-7-25(21)24)27-23-15-14-22(17-23)20-12-9-19(10-13-20)11-16-26(28)29/h2-10,12-13,18,22-23,27H,11,14-17H2,1H3,(H,28,29)/t18-,22+,23+/m1/s1.
What are the key properties of 3-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoic acid?
3-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoic acid has a molecular weight of 387.52 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoic acid is sourced from PubChem (CID 42601459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).