ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate

C21H26ClF3N2O5 — CID 118122134

IUPACethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
SMILESC=CCOC(=O)NC(C(=O)Nc1cc(C[C@H](C)C(=O)OCC)ccc1Cl)C(C)C(F)(F)F
InChIInChI=1S/C21H26ClF3N2O5/c1-5-9-32-20(30)27-17(13(4)21(23,24)25)18(28)26-16-11-14(7-8-15(16)22)10-12(3)19(29)31-6-2/h5,7-8,11-13,17H,1,6,9-10H2,2-4H3,(H,26,28)(H,27,30)/t12-,13?,17?/m0/s1
InChIKeyJWQZQYWRRXNBBN-POZPTJLLSA-N
MW478.90 g/mol
LogP4.50
Rot. Bonds10

About ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate

ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate (PubChem CID 118122134) has the molecular formula C21H26ClF3N2O5 and a molecular weight of 478.90 g/mol. Its IUPAC name is ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
PubChem CID118122134
Molecular FormulaC21H26ClF3N2O5
Molecular Weight478.90 g/mol
Exact Mass478.15
IUPAC Nameethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
SMILESC=CCOC(=O)NC(C(=O)Nc1cc(C[C@H](C)C(=O)OCC)ccc1Cl)C(C)C(F)(F)F
InChIInChI=1S/C21H26ClF3N2O5/c1-5-9-32-20(30)27-17(13(4)21(23,24)25)18(28)26-16-11-14(7-8-15(16)22)10-12(3)19(29)31-6-2/h5,7-8,11-13,17H,1,6,9-10H2,2-4H3,(H,26,28)(H,27,30)/t12-,13?,17?/m0/s1
InChIKeyJWQZQYWRRXNBBN-POZPTJLLSA-N
XLogP4.50
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.90
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
CID 118122161
(3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid
CID 118106662
tert-butyl (3R)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate
CID 126504148
tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate
CID 126504110
ethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
CID 126504123
ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate
CID 76742095
ethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 131735216
ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate
CID 123977685
(2R)-3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106500
(2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106726
2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid
CID 67216026
3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid
CID 118106549

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate (CID 118122134) is ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate is C=CCOC(=O)NC(C(=O)Nc1cc(C[C@H](C)C(=O)OCC)ccc1Cl)C(C)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate?
The InChIKey is JWQZQYWRRXNBBN-POZPTJLLSA-N. The full InChI is InChI=1S/C21H26ClF3N2O5/c1-5-9-32-20(30)27-17(13(4)21(23,24)25)18(28)26-16-11-14(7-8-15(16)22)10-12(3)19(29)31-6-2/h5,7-8,11-13,17H,1,6,9-10H2,2-4H3,(H,26,28)(H,27,30)/t12-,13?,17?/m0/s1.
What are the key properties of ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate?
ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate has a molecular weight of 478.90 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 118122134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).