[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C14H15ClF3N3O4 — CID 2124112

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@@H](CC(=O)OCC(=O)NCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClF3N3O4/c15-9-3-1-8(2-4-9)10(21-13(19)24)5-12(23)25-6-11(22)20-7-14(16,17)18/h1-4,10H,5-7H2,(H,20,22)(H3,19,21,24)/t10-/m0/s1
InChIKeyKBBRNMOKYSBMIA-JTQLQIEISA-N
MW381.74 g/mol
LogP1.66
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 2124112) has the molecular formula C14H15ClF3N3O4 and a molecular weight of 381.74 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID2124112
Molecular FormulaC14H15ClF3N3O4
Molecular Weight381.74 g/mol
Exact Mass381.07
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@@H](CC(=O)OCC(=O)NCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClF3N3O4/c15-9-3-1-8(2-4-9)10(21-13(19)24)5-12(23)25-6-11(22)20-7-14(16,17)18/h1-4,10H,5-7H2,(H,20,22)(H3,19,21,24)/t10-/m0/s1
InChIKeyKBBRNMOKYSBMIA-JTQLQIEISA-N
XLogP1.66
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.74
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(tert-butylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607324
[2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 7838517
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-chlorophenyl)acetate
CID 2450536
2-(4-chlorophenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606683
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878582
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 42971702
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607429
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 2547791
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 2124112) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is NC(=O)N[C@@H](CC(=O)OCC(=O)NCC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is KBBRNMOKYSBMIA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15ClF3N3O4/c15-9-3-1-8(2-4-9)10(21-13(19)24)5-12(23)25-6-11(22)20-7-14(16,17)18/h1-4,10H,5-7H2,(H,20,22)(H3,19,21,24)/t10-/m0/s1.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 381.74 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 2124112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).