methyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate

C19H22F3NO4 — CID 134918200

IUPACmethyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCN(C(=O)C(F)(F)F)C(C(=O)OC)[C@H](C=C)COCc1ccccc1
InChIInChI=1S/C19H22F3NO4/c1-4-11-23(18(25)19(20,21)22)16(17(24)26-3)15(5-2)13-27-12-14-9-7-6-8-10-14/h4-10,15-16H,1-2,11-13H2,3H3/t15-,16?/m1/s1
InChIKeyXKFYSBVJMLLYAW-AAFJCEBUSA-N
MW385.38 g/mol
LogP3.12
Rot. Bonds10

About methyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate

methyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 134918200) has the molecular formula C19H22F3NO4 and a molecular weight of 385.38 g/mol. Its IUPAC name is methyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID134918200
Molecular FormulaC19H22F3NO4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Namemethyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCN(C(=O)C(F)(F)F)C(C(=O)OC)[C@H](C=C)COCc1ccccc1
InChIInChI=1S/C19H22F3NO4/c1-4-11-23(18(25)19(20,21)22)16(17(24)26-3)15(5-2)13-27-12-14-9-7-6-8-10-14/h4-10,15-16H,1-2,11-13H2,3H3/t15-,16?/m1/s1
InChIKeyXKFYSBVJMLLYAW-AAFJCEBUSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate 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-{[(Benzyloxy)carbonyl](methyl)amino}-3-methylbutanoic acid
CID 5240270
N-(tert-Butoxycarbonyl)-4-(trifluoromethyl)-3,4-didehydro-L-proline benzyl ester
CID 11143199
3-(Benzyloxycarbonyl-ethoxycarbonylmethyl-amino)-propionic acid ethyl ester
CID 54758795
methyl 1-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]aziridine-2-carboxylate
CID 44405694
dibenzyl (2S)-2-(2-methoxycarbonylaziridin-1-yl)butanedioate
CID 44405699
methyl 1-[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]aziridine-2-carboxylate
CID 44405724
methyl 1-[(2S)-3-methyl-1-oxo-1-phenylmethoxypentan-2-yl]aziridine-2-carboxylate
CID 44405728
Ethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate
CID 10042090
N-Methyl-N-[(phenylmethoxy)carbonyl]-L-valine
CID 7016371
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 10927235
2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
CID 11727918
3,3-Difluoropyrrolidine-1,2-dicarboxylic acid 1-benzyl 2-tert-butyl ester
CID 118865475

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of methyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 134918200) is methyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for methyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for methyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CCN(C(=O)C(F)(F)F)C(C(=O)OC)[C@H](C=C)COCc1ccccc1.
What is the InChIKey of methyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is XKFYSBVJMLLYAW-AAFJCEBUSA-N. The full InChI is InChI=1S/C19H22F3NO4/c1-4-11-23(18(25)19(20,21)22)16(17(24)26-3)15(5-2)13-27-12-14-9-7-6-8-10-14/h4-10,15-16H,1-2,11-13H2,3H3/t15-,16?/m1/s1.
What are the key properties of methyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
methyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 385.38 g/mol, XLogP of 3.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 134918200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).