benzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C23H25ClF3NO4 — CID 155135754

IUPACbenzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H25ClF3NO4/c1-22(2,3)32-21(30)28-19(20(29)31-14-16-7-5-4-6-8-16)12-10-15-9-11-17(18(24)13-15)23(25,26)27/h4-9,11,13,19H,10,12,14H2,1-3H3,(H,28,30)/t19-/m0/s1
InChIKeyBHQPXPLCVNDUIZ-IBGZPJMESA-N
MW471.90 g/mol
LogP5.93
Rot. Bonds7

About benzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 155135754) has the molecular formula C23H25ClF3NO4 and a molecular weight of 471.90 g/mol. Its IUPAC name is benzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID155135754
Molecular FormulaC23H25ClF3NO4
Molecular Weight471.90 g/mol
Exact Mass471.14
IUPAC Namebenzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H25ClF3NO4/c1-22(2,3)32-21(30)28-19(20(29)31-14-16-7-5-4-6-8-16)12-10-15-9-11-17(18(24)13-15)23(25,26)27/h4-9,11,13,19H,10,12,14H2,1-3H3,(H,28,30)/t19-/m0/s1
InChIKeyBHQPXPLCVNDUIZ-IBGZPJMESA-N
XLogP5.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.90
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 155550140
Boc-Lys(2-Cl-Z)-OH
CID 7269331
benzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 155560895
Boc-D-Lys(2-Cl-Z)-OH
CID 7269325
methyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 91371005
(4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 2382555
N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 76149846
6-[(2-Chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 108253
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoate
CID 10742703
benzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10809359
Benzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate
CID 14888684
Cbz(2-Cl)-D-Orn(Boc)-Phe(4-F)-OEt
CID 16068534

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of benzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 155135754) is benzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for benzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for benzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@@H](CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is BHQPXPLCVNDUIZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25ClF3NO4/c1-22(2,3)32-21(30)28-19(20(29)31-14-16-7-5-4-6-8-16)12-10-15-9-11-17(18(24)13-15)23(25,26)27/h4-9,11,13,19H,10,12,14H2,1-3H3,(H,28,30)/t19-/m0/s1.
What are the key properties of benzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
benzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 471.90 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 155135754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).