benzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate

C14H17F3N2O3 — CID 11210443

IUPACbenzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESN[C@@H](CCCNC(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17F3N2O3/c15-14(16,17)13(21)19-8-4-7-11(18)12(20)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,18H2,(H,19,21)/t11-/m0/s1
InChIKeyLMLPDJLPBACELL-NSHDSACASA-N
MW318.29 g/mol
LogP1.52
Rot. Bonds7

About benzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate

benzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 11210443) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.29 g/mol. Its IUPAC name is benzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID11210443
Molecular FormulaC14H17F3N2O3
Molecular Weight318.29 g/mol
Exact Mass318.12
IUPAC Namebenzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESN[C@@H](CCCNC(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17F3N2O3/c15-14(16,17)13(21)19-8-4-7-11(18)12(20)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,18H2,(H,19,21)/t11-/m0/s1
InChIKeyLMLPDJLPBACELL-NSHDSACASA-N
XLogP1.52
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of benzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 11210443) is benzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for benzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for benzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate is N[C@@H](CCCNC(=O)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is LMLPDJLPBACELL-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3N2O3/c15-14(16,17)13(21)19-8-4-7-11(18)12(20)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,18H2,(H,19,21)/t11-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate?
benzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 318.29 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-5-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 11210443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).