(2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C29H31F3N4O6S — CID 44550691

IUPAC(2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C29H31F3N4O6S/c1-18(37)34-24-15-19(9-12-26(24)42-14-4-7-22-11-10-20-5-3-13-33-27(20)35-22)16-25(28(38)39)36-43(40,41)23-8-2-6-21(17-23)29(30,31)32/h2,6,8-12,15,17,25,36H,3-5,7,13-14,16H2,1H3,(H,33,35)(H,34,37)(H,38,39)/t25-/m0/s1
InChIKeyWGHOQSIOKMBZIJ-VWLOTQADSA-N
MW620.65 g/mol
LogP4.40
Rot. Bonds12

About (2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

(2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 44550691) has the molecular formula C29H31F3N4O6S and a molecular weight of 620.65 g/mol. Its IUPAC name is (2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID44550691
Molecular FormulaC29H31F3N4O6S
Molecular Weight620.65 g/mol
Exact Mass620.19
IUPAC Name(2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C29H31F3N4O6S/c1-18(37)34-24-15-19(9-12-26(24)42-14-4-7-22-11-10-20-5-3-13-33-27(20)35-22)16-25(28(38)39)36-43(40,41)23-8-2-6-21(17-23)29(30,31)32/h2,6,8-12,15,17,25,36H,3-5,7,13-14,16H2,1H3,(H,33,35)(H,34,37)(H,38,39)/t25-/m0/s1
InChIKeyWGHOQSIOKMBZIJ-VWLOTQADSA-N
XLogP4.40
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.65
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 44550691) is (2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is CC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2.
What is the InChIKey of (2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is WGHOQSIOKMBZIJ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31F3N4O6S/c1-18(37)34-24-15-19(9-12-26(24)42-14-4-7-22-11-10-20-5-3-13-33-27(20)35-22)16-25(28(38)39)36-43(40,41)23-8-2-6-21(17-23)29(30,31)32/h2,6,8-12,15,17,25,36H,3-5,7,13-14,16H2,1H3,(H,33,35)(H,34,37)(H,38,39)/t25-/m0/s1.
What are the key properties of (2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
(2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 620.65 g/mol, XLogP of 4.40, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-acetamido-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 44550691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).