tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate

C21H27NO4 — CID 178183360

IUPACtert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
SMILESCOc1ccc(CN[C@@H](Cc2ccc(O)cc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H27NO4/c1-21(2,3)26-20(24)19(13-15-5-9-17(23)10-6-15)22-14-16-7-11-18(25-4)12-8-16/h5-12,19,22-23H,13-14H2,1-4H3/t19-/m0/s1
InChIKeyUQTLRIKKFLPRPN-IBGZPJMESA-N
MW357.45 g/mol
LogP3.44
Rot. Bonds7

About tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate

tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate (PubChem CID 178183360) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
PubChem CID178183360
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nametert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
SMILESCOc1ccc(CN[C@@H](Cc2ccc(O)cc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H27NO4/c1-21(2,3)26-20(24)19(13-15-5-9-17(23)10-6-15)22-14-16-7-11-18(25-4)12-8-16/h5-12,19,22-23H,13-14H2,1-4H3/t19-/m0/s1
InChIKeyUQTLRIKKFLPRPN-IBGZPJMESA-N
XLogP3.44
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 165073199
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]propanoate
CID 100959172
tert-butyl (2R)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133637
tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133636
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
tert-butyl (2S)-2-[[4-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate
CID 11466067
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10892684
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate
CID 11527754

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate (CID 178183360) is tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate is COc1ccc(CN[C@@H](Cc2ccc(O)cc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate?
The InChIKey is UQTLRIKKFLPRPN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27NO4/c1-21(2,3)26-20(24)19(13-15-5-9-17(23)10-6-15)22-14-16-7-11-18(25-4)12-8-16/h5-12,19,22-23H,13-14H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate?
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate has a molecular weight of 357.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate is sourced from PubChem (CID 178183360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).