(2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid

C23H24F3NO6 — CID 175411214

IUPAC(2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid
SMILESCC(C)(C)[C@@H](C(=O)O)[C@@](NC(=O)OCc1ccccc1)(C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3NO6/c1-21(2,3)17(18(28)29)22(19(30)31,15-10-7-11-16(12-15)23(24,25)26)27-20(32)33-13-14-8-5-4-6-9-14/h4-12,17H,13H2,1-3H3,(H,27,32)(H,28,29)(H,30,31)/t17-,22-/m1/s1
InChIKeyXLNHVYOJHZCQBF-VGOFRKELSA-N
MW467.44 g/mol
LogP4.66
Rot. Bonds7

About (2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid

(2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid (PubChem CID 175411214) has the molecular formula C23H24F3NO6 and a molecular weight of 467.44 g/mol. Its IUPAC name is (2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid.

Molecular Properties

Compound Name(2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid
PubChem CID175411214
Molecular FormulaC23H24F3NO6
Molecular Weight467.44 g/mol
Exact Mass467.16
IUPAC Name(2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid
SMILESCC(C)(C)[C@@H](C(=O)O)[C@@](NC(=O)OCc1ccccc1)(C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3NO6/c1-21(2,3)17(18(28)29)22(19(30)31,15-10-7-11-16(12-15)23(24,25)26)27-20(32)33-13-14-8-5-4-6-9-14/h4-12,17H,13H2,1-3H3,(H,27,32)(H,28,29)(H,30,31)/t17-,22-/m1/s1
InChIKeyXLNHVYOJHZCQBF-VGOFRKELSA-N
XLogP4.66
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 93481059
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
CID 58641875
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
(3R)-4-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 118276566
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 104643670
[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 123792334
2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 113235778
(2R)-2-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 54087673

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid?
The IUPAC name of (2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid (CID 175411214) is (2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid.
What is the SMILES notation for (2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid?
The canonical SMILES for (2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid is CC(C)(C)[C@@H](C(=O)O)[C@@](NC(=O)OCc1ccccc1)(C(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid?
The InChIKey is XLNHVYOJHZCQBF-VGOFRKELSA-N. The full InChI is InChI=1S/C23H24F3NO6/c1-21(2,3)17(18(28)29)22(19(30)31,15-10-7-11-16(12-15)23(24,25)26)27-20(32)33-13-14-8-5-4-6-9-14/h4-12,17H,13H2,1-3H3,(H,27,32)(H,28,29)(H,30,31)/t17-,22-/m1/s1.
What are the key properties of (2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid?
(2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid has a molecular weight of 467.44 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid is sourced from PubChem (CID 175411214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).