(3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid

C21H17F4N3O4S — CID 66768162

IUPAC(3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1cccn(Cc2cccs2)c1=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H17F4N3O4S/c22-15-6-5-12(9-14(15)21(23,24)25)17(10-18(29)30)27-20(32)26-16-4-1-7-28(19(16)31)11-13-3-2-8-33-13/h1-9,17H,10-11H2,(H,29,30)(H2,26,27,32)/t17-/m0/s1
InChIKeyGNMBRVDWQXNSSA-KRWDZBQOSA-N
MW483.44 g/mol
LogP4.45
Rot. Bonds7

About (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid

(3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid (PubChem CID 66768162) has the molecular formula C21H17F4N3O4S and a molecular weight of 483.44 g/mol. Its IUPAC name is (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid
PubChem CID66768162
Molecular FormulaC21H17F4N3O4S
Molecular Weight483.44 g/mol
Exact Mass483.09
IUPAC Name(3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1cccn(Cc2cccs2)c1=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H17F4N3O4S/c22-15-6-5-12(9-14(15)21(23,24)25)17(10-18(29)30)27-20(32)26-16-4-1-7-28(19(16)31)11-13-3-2-8-33-13/h1-9,17H,10-11H2,(H,29,30)(H2,26,27,32)/t17-/m0/s1
InChIKeyGNMBRVDWQXNSSA-KRWDZBQOSA-N
XLogP4.45
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid (CID 66768162) is (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid is O=C(O)C[C@H](NC(=O)Nc1cccn(Cc2cccs2)c1=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid?
The InChIKey is GNMBRVDWQXNSSA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17F4N3O4S/c22-15-6-5-12(9-14(15)21(23,24)25)17(10-18(29)30)27-20(32)26-16-4-1-7-28(19(16)31)11-13-3-2-8-33-13/h1-9,17H,10-11H2,(H,29,30)(H2,26,27,32)/t17-/m0/s1.
What are the key properties of (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid?
(3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid has a molecular weight of 483.44 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 66768162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).