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

C9H12F3NO4S — CID 54038696

IUPAC(2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid
SMILESCC(=O)SCC(C(=O)N[C@@H](C)C(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3NO4S/c1-4(8(16)17)13-7(15)6(9(10,11)12)3-18-5(2)14/h4,6H,3H2,1-2H3,(H,13,15)(H,16,17)/t4-,6?/m0/s1
InChIKeyLKUFOLDDUDRYEL-VKZKZBKNSA-N
MW287.26 g/mol
LogP1.03
Rot. Bonds5

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

(2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid (PubChem CID 54038696) has the molecular formula C9H12F3NO4S and a molecular weight of 287.26 g/mol. Its IUPAC name is (2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid
PubChem CID54038696
Molecular FormulaC9H12F3NO4S
Molecular Weight287.26 g/mol
Exact Mass287.04
IUPAC Name(2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid
SMILESCC(=O)SCC(C(=O)N[C@@H](C)C(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3NO4S/c1-4(8(16)17)13-7(15)6(9(10,11)12)3-18-5(2)14/h4,6H,3H2,1-2H3,(H,13,15)(H,16,17)/t4-,6?/m0/s1
InChIKeyLKUFOLDDUDRYEL-VKZKZBKNSA-N
XLogP1.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 51.03
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]propanoic acid?
The IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid (CID 54038696) is (2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid is CC(=O)SCC(C(=O)N[C@@H](C)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid?
The InChIKey is LKUFOLDDUDRYEL-VKZKZBKNSA-N. The full InChI is InChI=1S/C9H12F3NO4S/c1-4(8(16)17)13-7(15)6(9(10,11)12)3-18-5(2)14/h4,6H,3H2,1-2H3,(H,13,15)(H,16,17)/t4-,6?/m0/s1.
What are the key properties of (2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid?
(2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid has a molecular weight of 287.26 g/mol, XLogP of 1.03, 5 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]propanoic acid is sourced from PubChem (CID 54038696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).