tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate

C21H27NO2 — CID 135367498

IUPACtert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate
SMILESCc1ccccc1Cc1cccc(C(N)CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H27NO2/c1-15-8-5-6-10-17(15)12-16-9-7-11-18(13-16)19(22)14-20(23)24-21(2,3)4/h5-11,13,19H,12,14,22H2,1-4H3
InChIKeyUVBSXGMJEPPICK-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.32
Rot. Bonds5

About tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate

tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate (PubChem CID 135367498) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate
PubChem CID135367498
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Nametert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate
SMILESCc1ccccc1Cc1cccc(C(N)CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H27NO2/c1-15-8-5-6-10-17(15)12-16-9-7-11-18(13-16)19(22)14-20(23)24-21(2,3)4/h5-11,13,19H,12,14,22H2,1-4H3
InChIKeyUVBSXGMJEPPICK-UHFFFAOYSA-N
XLogP4.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-amino-3-(3-phenylphenyl)propanoate
CID 90850657
tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
CID 54039799
ethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate
CID 140935955
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
tert-butyl 3-amino-3-(5-phenylmethoxy-3-pyridinyl)propanoate
CID 78058335
tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate
CID 11130344
(2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate
CID 174500905
tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate
CID 175149415
tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate
CID 131875698
tert-butyl (2R)-2-amino-3-(2-methylphenyl)propanoate
CID 134989278
tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate
CID 155971124
ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate
CID 140935887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate (CID 135367498) is tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate is Cc1ccccc1Cc1cccc(C(N)CC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate?
The InChIKey is UVBSXGMJEPPICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-15-8-5-6-10-17(15)12-16-9-7-11-18(13-16)19(22)14-20(23)24-21(2,3)4/h5-11,13,19H,12,14,22H2,1-4H3.
What are the key properties of tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate?
tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate has a molecular weight of 325.45 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate is sourced from PubChem (CID 135367498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).