tert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate)

C49H73N3O13 — CID 158052299

IUPACtert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate)
SMILESCC(C)(C)OC(=O)C(N)Cc1ccc(O)cc1.CCNC(Cc1ccc(OC(=O)OCC)cc1)C(=O)OC(C)(C)C.CCNC(Cc1ccc(OC(=O)OCC)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/2C18H27NO5.C13H19NO3/c2*1-6-19-15(16(20)24-18(3,4)5)12-13-8-10-14(11-9-13)23-17(21)22-7-2;1-13(2,3)17-12(16)11(14)8-9-4-6-10(15)7-5-9/h2*8-11,15,19H,6-7,12H2,1-5H3;4-7,11,15H,8,14H2,1-3H3
InChIKeyFJPXMPJOZRNINI-UHFFFAOYSA-N
MW912.13 g/mol
LogP7.77
Rot. Bonds17

About tert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate)

tert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate) (PubChem CID 158052299) has the molecular formula C49H73N3O13 and a molecular weight of 912.13 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate).

Molecular Properties

Compound Nametert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate)
PubChem CID158052299
Molecular FormulaC49H73N3O13
Molecular Weight912.13 g/mol
Exact Mass911.51
IUPAC Nametert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate)
SMILESCC(C)(C)OC(=O)C(N)Cc1ccc(O)cc1.CCNC(Cc1ccc(OC(=O)OCC)cc1)C(=O)OC(C)(C)C.CCNC(Cc1ccc(OC(=O)OCC)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/2C18H27NO5.C13H19NO3/c2*1-6-19-15(16(20)24-18(3,4)5)12-13-8-10-14(11-9-13)23-17(21)22-7-2;1-13(2,3)17-12(16)11(14)8-9-4-6-10(15)7-5-9/h2*8-11,15,19H,6-7,12H2,1-5H3;4-7,11,15H,8,14H2,1-3H3
InChIKeyFJPXMPJOZRNINI-UHFFFAOYSA-N
XLogP7.77
TPSA220.27 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.13
LogP ≤ 57.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
CID 140972892
tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10892684
2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 139681701
[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate
CID 142677574
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 118235883
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate
CID 175392655
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579
ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 172523390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate)?
The IUPAC name of tert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate) (CID 158052299) is tert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate).
What is the SMILES notation for tert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate)?
The canonical SMILES for tert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate) is CC(C)(C)OC(=O)C(N)Cc1ccc(O)cc1.CCNC(Cc1ccc(OC(=O)OCC)cc1)C(=O)OC(C)(C)C.CCNC(Cc1ccc(OC(=O)OCC)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate)?
The InChIKey is FJPXMPJOZRNINI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H27NO5.C13H19NO3/c2*1-6-19-15(16(20)24-18(3,4)5)12-13-8-10-14(11-9-13)23-17(21)22-7-2;1-13(2,3)17-12(16)11(14)8-9-4-6-10(15)7-5-9/h2*8-11,15,19H,6-7,12H2,1-5H3;4-7,11,15H,8,14H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate)?
tert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate) has a molecular weight of 912.13 g/mol, XLogP of 7.77, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate) is sourced from PubChem (CID 158052299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).