tert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate

C19H22BrNO2 — CID 59121699

IUPACtert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H22BrNO2/c1-19(2,3)23-18(22)17(13-14-7-5-4-6-8-14)21-16-11-9-15(20)10-12-16/h4-12,17,21H,13H2,1-3H3/t17-/m0/s1
InChIKeyAUWGLTZFMSKBPA-KRWDZBQOSA-N
MW376.29 g/mol
LogP4.81
Rot. Bonds5

About tert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate

tert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate (PubChem CID 59121699) has the molecular formula C19H22BrNO2 and a molecular weight of 376.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate
PubChem CID59121699
Molecular FormulaC19H22BrNO2
Molecular Weight376.29 g/mol
Exact Mass375.08
IUPAC Nametert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H22BrNO2/c1-19(2,3)23-18(22)17(13-14-7-5-4-6-8-14)21-16-11-9-15(20)10-12-16/h4-12,17,21H,13H2,1-3H3/t17-/m0/s1
InChIKeyAUWGLTZFMSKBPA-KRWDZBQOSA-N
XLogP4.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-{[(3-Bromophenyl)methyl]amino}phenyl)propanoic acid
CID 24825492
Diethyl [[(4-bromophenyl)amino](phenyl)methyl]malonate
CID 2925908
(3aR,4S,9bS)-ethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 2975117
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 126520512
2-[(4-Bromophenyl)amino]-4-oxo-4-phenylbutanoic acid
CID 2931719
(2R)-2-({[(4-bromophenyl)amino]carbonyl}amino)-3-phenylpropanoic acid
CID 69758329
(2S)-2-({[(4-bromophenyl)amino]carbonyl}amino)-3-phenylpropanoic acid
CID 69759958
6-Bromo-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid methyl ester
CID 2757185
Methyl 2-phenyl-2-phenylaminoacetate
CID 11195840
Ethyl 2-(4-aminophenyl)-2-(phenylamino)acetate
CID 102486289
Phenyl-phenylamino-acetic acid ethyl ester
CID 409885
ethyl (2S)-2-anilino-3-phenylpropanoate
CID 11288666

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate (CID 59121699) is tert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of tert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate?
The InChIKey is AUWGLTZFMSKBPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22BrNO2/c1-19(2,3)23-18(22)17(13-14-7-5-4-6-8-14)21-16-11-9-15(20)10-12-16/h4-12,17,21H,13H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate?
tert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate has a molecular weight of 376.29 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate is sourced from PubChem (CID 59121699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).