2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid

C25H26FNO2S — CID 143943983

IUPAC2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid
SMILESC[C@@H](NC1CC[C@@H](c2ccc(SCC(=O)O)cc2)C1)c1ccc(F)c2ccccc12
InChIInChI=1S/C25H26FNO2S/c1-16(21-12-13-24(26)23-5-3-2-4-22(21)23)27-19-9-6-18(14-19)17-7-10-20(11-8-17)30-15-25(28)29/h2-5,7-8,10-13,16,18-19,27H,6,9,14-15H2,1H3,(H,28,29)/t16-,18-,19?/m1/s1
InChIKeyYAIKSWJCQPEREJ-SYUDBMKNSA-N
MW423.55 g/mol
LogP6.14
Rot. Bonds7

About 2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid

2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid (PubChem CID 143943983) has the molecular formula C25H26FNO2S and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid
PubChem CID143943983
Molecular FormulaC25H26FNO2S
Molecular Weight423.55 g/mol
Exact Mass423.17
IUPAC Name2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid
SMILESC[C@@H](NC1CC[C@@H](c2ccc(SCC(=O)O)cc2)C1)c1ccc(F)c2ccccc12
InChIInChI=1S/C25H26FNO2S/c1-16(21-12-13-24(26)23-5-3-2-4-22(21)23)27-19-9-6-18(14-19)17-7-10-20(11-8-17)30-15-25(28)29/h2-5,7-8,10-13,16,18-19,27H,6,9,14-15H2,1H3,(H,28,29)/t16-,18-,19?/m1/s1
InChIKeyYAIKSWJCQPEREJ-SYUDBMKNSA-N
XLogP6.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid (CID 143943983) is 2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid is C[C@@H](NC1CC[C@@H](c2ccc(SCC(=O)O)cc2)C1)c1ccc(F)c2ccccc12.
What is the InChIKey of 2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid?
The InChIKey is YAIKSWJCQPEREJ-SYUDBMKNSA-N. The full InChI is InChI=1S/C25H26FNO2S/c1-16(21-12-13-24(26)23-5-3-2-4-22(21)23)27-19-9-6-18(14-19)17-7-10-20(11-8-17)30-15-25(28)29/h2-5,7-8,10-13,16,18-19,27H,6,9,14-15H2,1H3,(H,28,29)/t16-,18-,19?/m1/s1.
What are the key properties of 2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid?
2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid has a molecular weight of 423.55 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 143943983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).