methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate

C26H31F3N2O6 — CID 71045221

IUPACmethyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(COCC(F)(F)F)cc2)cc1)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H31F3N2O6/c1-16(30-24(34)37-25(2,3)4)21(23(33)35-5)31-22(32)20-12-10-19(11-13-20)18-8-6-17(7-9-18)14-36-15-26(27,28)29/h6-13,16,21H,14-15H2,1-5H3,(H,30,34)(H,31,32)/t16-,21+/m1/s1
InChIKeyMPABGHGEEUQBSQ-IERDGZPVSA-N
MW524.54 g/mol
LogP4.62
Rot. Bonds9

About methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate

methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate (PubChem CID 71045221) has the molecular formula C26H31F3N2O6 and a molecular weight of 524.54 g/mol. Its IUPAC name is methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate
PubChem CID71045221
Molecular FormulaC26H31F3N2O6
Molecular Weight524.54 g/mol
Exact Mass524.21
IUPAC Namemethyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(COCC(F)(F)F)cc2)cc1)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H31F3N2O6/c1-16(30-24(34)37-25(2,3)4)21(23(33)35-5)31-22(32)20-12-10-19(11-13-20)18-8-6-17(7-9-18)14-36-15-26(27,28)29/h6-13,16,21H,14-15H2,1-5H3,(H,30,34)(H,31,32)/t16-,21+/m1/s1
InChIKeyMPABGHGEEUQBSQ-IERDGZPVSA-N
XLogP4.62
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70868505
methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate
CID 71045175
methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118161235
4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 158490124
tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 140541784
methyl 2-[[4-(methoxymethyl)benzoyl]amino]-3-methylbutanoate
CID 43405155
methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate
CID 59829940
methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162046424
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate
CID 58342914
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 57410557

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate?
The IUPAC name of methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate (CID 71045221) is methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate?
The canonical SMILES for methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(COCC(F)(F)F)cc2)cc1)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate?
The InChIKey is MPABGHGEEUQBSQ-IERDGZPVSA-N. The full InChI is InChI=1S/C26H31F3N2O6/c1-16(30-24(34)37-25(2,3)4)21(23(33)35-5)31-22(32)20-12-10-19(11-13-20)18-8-6-17(7-9-18)14-36-15-26(27,28)29/h6-13,16,21H,14-15H2,1-5H3,(H,30,34)(H,31,32)/t16-,21+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate?
methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate has a molecular weight of 524.54 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate is sourced from PubChem (CID 71045221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).