tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate

C20H24ClNO2 — CID 101435643

IUPACtert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)[C@H](Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClNO2/c1-14(19(23)24-20(2,3)4)18(15-10-12-16(21)13-11-15)22-17-8-6-5-7-9-17/h5-14,18,22H,1-4H3/t14-,18+/m1/s1
InChIKeyKEWGAZXQIOIRLL-KDOFPFPSSA-N
MW345.87 g/mol
LogP5.47
Rot. Bonds5

About tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate

tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate (PubChem CID 101435643) has the molecular formula C20H24ClNO2 and a molecular weight of 345.87 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate
PubChem CID101435643
Molecular FormulaC20H24ClNO2
Molecular Weight345.87 g/mol
Exact Mass345.15
IUPAC Nametert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)[C@H](Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClNO2/c1-14(19(23)24-20(2,3)4)18(15-10-12-16(21)13-11-15)22-17-8-6-5-7-9-17/h5-14,18,22H,1-4H3/t14-,18+/m1/s1
InChIKeyKEWGAZXQIOIRLL-KDOFPFPSSA-N
XLogP5.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.87
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142440889
(2R)-1-anilino-1-(4-chlorophenyl)-2-methylpentan-3-one
CID 73442196
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
(3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one
CID 102167728
3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride
CID 70257960
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate
CID 804005
diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate
CID 16753203
tert-butyl 2-[1-(4-chlorophenyl)ethylamino]propanoate
CID 64686510
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]carbamate
CID 102169131
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate
CID 11359547

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate?
The IUPAC name of tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate (CID 101435643) is tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate.
What is the SMILES notation for tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate?
The canonical SMILES for tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate is C[C@@H](C(=O)OC(C)(C)C)[C@H](Nc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate?
The InChIKey is KEWGAZXQIOIRLL-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H24ClNO2/c1-14(19(23)24-20(2,3)4)18(15-10-12-16(21)13-11-15)22-17-8-6-5-7-9-17/h5-14,18,22H,1-4H3/t14-,18+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate?
tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate has a molecular weight of 345.87 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate is sourced from PubChem (CID 101435643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).