ethyl (2S)-2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoate

C28H31F3N2O4S — CID 12001112

IUPACethyl (2S)-2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cc1)NC(C)=O
InChIInChI=1S/C28H31F3N2O4S/c1-3-36-27(35)25(33-19(2)34)17-20-7-10-22(11-8-20)37-15-5-4-6-16-38-26-13-14-32-24-18-21(28(29,30)31)9-12-23(24)26/h7-14,18,25H,3-6,15-17H2,1-2H3,(H,33,34)/t25-/m0/s1
InChIKeyDMTGQKCLNGRJJT-VWLOTQADSA-N
MW548.63 g/mol
LogP6.21
Rot. Bonds13

About ethyl (2S)-2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoate

ethyl (2S)-2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoate (PubChem CID 12001112) has the molecular formula C28H31F3N2O4S and a molecular weight of 548.63 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoate
PubChem CID12001112
Molecular FormulaC28H31F3N2O4S
Molecular Weight548.63 g/mol
Exact Mass548.20
IUPAC Nameethyl (2S)-2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cc1)NC(C)=O
InChIInChI=1S/C28H31F3N2O4S/c1-3-36-27(35)25(33-19(2)34)17-20-7-10-22(11-8-20)37-15-5-4-6-16-38-26-13-14-32-24-18-21(28(29,30)31)9-12-23(24)26/h7-14,18,25H,3-6,15-17H2,1-2H3,(H,33,34)/t25-/m0/s1
InChIKeyDMTGQKCLNGRJJT-VWLOTQADSA-N
XLogP6.21
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoate (CID 12001112) is ethyl (2S)-2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cc1)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoate?
The InChIKey is DMTGQKCLNGRJJT-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31F3N2O4S/c1-3-36-27(35)25(33-19(2)34)17-20-7-10-22(11-8-20)37-15-5-4-6-16-38-26-13-14-32-24-18-21(28(29,30)31)9-12-23(24)26/h7-14,18,25H,3-6,15-17H2,1-2H3,(H,33,34)/t25-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoate?
ethyl (2S)-2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoate has a molecular weight of 548.63 g/mol, XLogP of 6.21, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoate is sourced from PubChem (CID 12001112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).