3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid

C16H18F3NO4S — CID 19938440

IUPAC3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid
SMILESCC(=O)SCC(C(=O)NC(CC(=O)O)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H18F3NO4S/c1-10(21)25-9-13(16(17,18)19)15(24)20-12(8-14(22)23)7-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,20,24)(H,22,23)
InChIKeyVTMZYWZBHVSTGG-UHFFFAOYSA-N
MW377.38 g/mol
LogP2.65
Rot. Bonds8

About 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid

3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid (PubChem CID 19938440) has the molecular formula C16H18F3NO4S and a molecular weight of 377.38 g/mol. Its IUPAC name is 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid
PubChem CID19938440
Molecular FormulaC16H18F3NO4S
Molecular Weight377.38 g/mol
Exact Mass377.09
IUPAC Name3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid
SMILESCC(=O)SCC(C(=O)NC(CC(=O)O)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H18F3NO4S/c1-10(21)25-9-13(16(17,18)19)15(24)20-12(8-14(22)23)7-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,20,24)(H,22,23)
InChIKeyVTMZYWZBHVSTGG-UHFFFAOYSA-N
XLogP2.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
CID 101484262
(2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
CID 54566496
S-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate
CID 22905495
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate
CID 66831258
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
CID 90813555
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
CID 87951997
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid
CID 88726693
(3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67361324
3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid
CID 54308046
3-(octanoylamino)-4-phenylbutanoic acid
CID 67920843

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid (CID 19938440) is 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid is CC(=O)SCC(C(=O)NC(CC(=O)O)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is VTMZYWZBHVSTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4S/c1-10(21)25-9-13(16(17,18)19)15(24)20-12(8-14(22)23)7-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid?
3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 377.38 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 19938440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).