methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate

C24H28F3NO5 — CID 139813669

IUPACmethyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)[C@@H](O)[C@H](Cc1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H28F3NO5/c1-23(2,3)33-22(31)28(15-17-8-6-5-7-9-17)19(20(29)21(30)32-4)14-16-10-12-18(13-11-16)24(25,26)27/h5-13,19-20,29H,14-15H2,1-4H3/t19-,20-/m0/s1
InChIKeyYKMSLHHGVCJXDK-PMACEKPBSA-N
MW467.48 g/mol
LogP4.59
Rot. Bonds7

About methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate

methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 139813669) has the molecular formula C24H28F3NO5 and a molecular weight of 467.48 g/mol. Its IUPAC name is methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID139813669
Molecular FormulaC24H28F3NO5
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Namemethyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)[C@@H](O)[C@H](Cc1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H28F3NO5/c1-23(2,3)33-22(31)28(15-17-8-6-5-7-9-17)19(20(29)21(30)32-4)14-16-10-12-18(13-11-16)24(25,26)27/h5-13,19-20,29H,14-15H2,1-4H3/t19-,20-/m0/s1
InChIKeyYKMSLHHGVCJXDK-PMACEKPBSA-N
XLogP4.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate with MolForge

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Related Compounds

(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 10969286
methyl (2R,3S)-3-(2,4-difluorophenyl)-3-tert-butoxycarbonylamino-2-hydroxypropionate
CID 15276486
(4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 15276492
(4S,5R)-3-tert-butoxycarbonyl-2,2-dimethyl-4-(2,4-difluorophenyl)-5-oxazolidinecarboxylic acid
CID 15276496
(4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 15276497
(2R,3S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 22870435
Methyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22904543
(4S,5R)-4-(2-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 54180500
tert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate
CID 54361804
(3R,4S)-3-hydroxy-1-[(1S)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 54538100
(2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid
CID 57719032
(3R,4S)-3-hydroxy-1-(1-phenylethyl)-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 67583704

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate (CID 139813669) is methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate is COC(=O)[C@@H](O)[C@H](Cc1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is YKMSLHHGVCJXDK-PMACEKPBSA-N. The full InChI is InChI=1S/C24H28F3NO5/c1-23(2,3)33-22(31)28(15-17-8-6-5-7-9-17)19(20(29)21(30)32-4)14-16-10-12-18(13-11-16)24(25,26)27/h5-13,19-20,29H,14-15H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate?
methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 467.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 139813669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).