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

C12H18F3NO4S — CID 54059189

IUPAC(2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)SCC(C(=O)N[C@@H](CC(C)C)C(=O)O)C(F)(F)F
InChIInChI=1S/C12H18F3NO4S/c1-6(2)4-9(11(19)20)16-10(18)8(12(13,14)15)5-21-7(3)17/h6,8-9H,4-5H2,1-3H3,(H,16,18)(H,19,20)/t8?,9-/m0/s1
InChIKeyLYLFLQIEBIJQAP-GKAPJAKFSA-N
MW329.34 g/mol
LogP2.06
Rot. Bonds7

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

(2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-methylpentanoic acid (PubChem CID 54059189) has the molecular formula C12H18F3NO4S and a molecular weight of 329.34 g/mol. Its IUPAC name is (2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-methylpentanoic acid
PubChem CID54059189
Molecular FormulaC12H18F3NO4S
Molecular Weight329.34 g/mol
Exact Mass329.09
IUPAC Name(2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)SCC(C(=O)N[C@@H](CC(C)C)C(=O)O)C(F)(F)F
InChIInChI=1S/C12H18F3NO4S/c1-6(2)4-9(11(19)20)16-10(18)8(12(13,14)15)5-21-7(3)17/h6,8-9H,4-5H2,1-3H3,(H,16,18)(H,19,20)/t8?,9-/m0/s1
InChIKeyLYLFLQIEBIJQAP-GKAPJAKFSA-N
XLogP2.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-methylpentanoic acid (CID 54059189) is (2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-methylpentanoic acid is CC(=O)SCC(C(=O)N[C@@H](CC(C)C)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is LYLFLQIEBIJQAP-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H18F3NO4S/c1-6(2)4-9(11(19)20)16-10(18)8(12(13,14)15)5-21-7(3)17/h6,8-9H,4-5H2,1-3H3,(H,16,18)(H,19,20)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 329.34 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 54059189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).