methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate

C18H24F3N3O4 — CID 8550979

IUPACmethyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate
SMILESCC[C@@H](C)C(NC(=O)CN(C)CC(=O)Nc1ccc(F)c(F)c1F)C(=O)OC
InChIInChI=1S/C18H24F3N3O4/c1-5-10(2)17(18(27)28-4)23-14(26)9-24(3)8-13(25)22-12-7-6-11(19)15(20)16(12)21/h6-7,10,17H,5,8-9H2,1-4H3,(H,22,25)(H,23,26)/t10-,17?/m1/s1
InChIKeyVHLHIJWKXPVCRM-YQDUUYOCSA-N
MW403.40 g/mol
LogP1.68
Rot. Bonds9

About methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate

methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate (PubChem CID 8550979) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate
PubChem CID8550979
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Namemethyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate
SMILESCC[C@@H](C)C(NC(=O)CN(C)CC(=O)Nc1ccc(F)c(F)c1F)C(=O)OC
InChIInChI=1S/C18H24F3N3O4/c1-5-10(2)17(18(27)28-4)23-14(26)9-24(3)8-13(25)22-12-7-6-11(19)15(20)16(12)21/h6-7,10,17H,5,8-9H2,1-4H3,(H,22,25)(H,23,26)/t10-,17?/m1/s1
InChIKeyVHLHIJWKXPVCRM-YQDUUYOCSA-N
XLogP1.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]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

Related Compounds

[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8550996
methyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate
CID 8794057
2-[methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2120375
2-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 8550801
2-[2-aminoethyl(methyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 62686094
2-[[2-(2-ethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9197791
2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9197781
methyl N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamate
CID 47129086
2-[[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 41193300
methyl 2-[[2-[(3-methoxy-3-oxopropyl)-methylamino]acetyl]amino]-3-methylpentanoate
CID 62012650
methyl (2S,3S)-2-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]-3-methylpentanoate
CID 94234133
2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2R)-2-phenylpropyl]acetamide
CID 9197701

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate?
The IUPAC name of methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate (CID 8550979) is methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate is CC[C@@H](C)C(NC(=O)CN(C)CC(=O)Nc1ccc(F)c(F)c1F)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate?
The InChIKey is VHLHIJWKXPVCRM-YQDUUYOCSA-N. The full InChI is InChI=1S/C18H24F3N3O4/c1-5-10(2)17(18(27)28-4)23-14(26)9-24(3)8-13(25)22-12-7-6-11(19)15(20)16(12)21/h6-7,10,17H,5,8-9H2,1-4H3,(H,22,25)(H,23,26)/t10-,17?/m1/s1.
What are the key properties of methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate?
methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate has a molecular weight of 403.40 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate is sourced from PubChem (CID 8550979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).