tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate

C14H20ClNO2 — CID 15433370

IUPACtert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(N)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO2/c1-13(2,3)18-12(17)14(4,16)9-10-5-7-11(15)8-6-10/h5-8H,9,16H2,1-4H3/t14-/m0/s1
InChIKeyUDDVAEIYNGMBFD-AWEZNQCLSA-N
MW269.77 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate

tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate (PubChem CID 15433370) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate
PubChem CID15433370
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Nametert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(N)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO2/c1-13(2,3)18-12(17)14(4,16)9-10-5-7-11(15)8-6-10/h5-8H,9,16H2,1-4H3/t14-/m0/s1
InChIKeyUDDVAEIYNGMBFD-AWEZNQCLSA-N
XLogP2.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate
CID 101249445
tert-butyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate
CID 167241012
tert-butyl (2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoate
CID 101249448
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
(2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 10803655
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139916747
methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate;hydrochloride
CID 56972079
ethyl (2R)-2-amino-3-(4-iodophenyl)-2-methylpropanoate
CID 131875959
(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate
CID 64689110

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate (CID 15433370) is tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate is CC(C)(C)OC(=O)[C@@](C)(N)Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate?
The InChIKey is UDDVAEIYNGMBFD-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-13(2,3)18-12(17)14(4,16)9-10-5-7-11(15)8-6-10/h5-8H,9,16H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate?
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate has a molecular weight of 269.77 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate is sourced from PubChem (CID 15433370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).