(2S,3S)-2-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid

C14H14F3NO3 — CID 11748612

IUPAC(2S,3S)-2-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=C[C@@H](c1ccccc1)[C@](C)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H14F3NO3/c1-3-10(9-7-5-4-6-8-9)13(2,12(20)21)18-11(19)14(15,16)17/h3-8,10H,1H2,2H3,(H,18,19)(H,20,21)/t10-,13-/m0/s1
InChIKeyAPFVTNIUAGTBRJ-GWCFXTLKSA-N
MW301.26 g/mol
LogP2.48
Rot. Bonds5

About (2S,3S)-2-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid

(2S,3S)-2-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (PubChem CID 11748612) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is (2S,3S)-2-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
PubChem CID11748612
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name(2S,3S)-2-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=C[C@@H](c1ccccc1)[C@](C)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H14F3NO3/c1-3-10(9-7-5-4-6-8-9)13(2,12(20)21)18-11(19)14(15,16)17/h3-8,10H,1H2,2H3,(H,18,19)(H,20,21)/t10-,13-/m0/s1
InChIKeyAPFVTNIUAGTBRJ-GWCFXTLKSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The IUPAC name of (2S,3S)-2-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (CID 11748612) is (2S,3S)-2-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.
What is the SMILES notation for (2S,3S)-2-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The canonical SMILES for (2S,3S)-2-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is C=C[C@@H](c1ccccc1)[C@](C)(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S,3S)-2-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The InChIKey is APFVTNIUAGTBRJ-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-3-10(9-7-5-4-6-8-9)13(2,12(20)21)18-11(19)14(15,16)17/h3-8,10H,1H2,2H3,(H,18,19)(H,20,21)/t10-,13-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
(2S,3S)-2-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid has a molecular weight of 301.26 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is sourced from PubChem (CID 11748612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).