2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate

C26H38N2O5 — CID 70148190

IUPAC2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate
SMILESCC(N)(CO)CCc1ccccc1.CCOC(=O)C(C)(CCc1ccccc1)NC(=O)OC
InChIInChI=1S/C15H21NO4.C11H17NO/c1-4-20-13(17)15(2,16-14(18)19-3)11-10-12-8-6-5-7-9-12;1-11(12,9-13)8-7-10-5-3-2-4-6-10/h5-9H,4,10-11H2,1-3H3,(H,16,18);2-6,13H,7-9,12H2,1H3
InChIKeyUECWVTOWAYXYHQ-UHFFFAOYSA-N
MW458.60 g/mol
LogP3.63
Rot. Bonds10

About 2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate

2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate (PubChem CID 70148190) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate.

Molecular Properties

Compound Name2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate
PubChem CID70148190
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Name2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate
SMILESCC(N)(CO)CCc1ccccc1.CCOC(=O)C(C)(CCc1ccccc1)NC(=O)OC
InChIInChI=1S/C15H21NO4.C11H17NO/c1-4-20-13(17)15(2,16-14(18)19-3)11-10-12-8-6-5-7-9-12;1-11(12,9-13)8-7-10-5-3-2-4-6-10/h5-9H,4,10-11H2,1-3H3,(H,16,18);2-6,13H,7-9,12H2,1H3
InChIKeyUECWVTOWAYXYHQ-UHFFFAOYSA-N
XLogP3.63
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-acetamido-4-(4-methoxyphenyl)-2-methylbutanoate
CID 146168916
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
benzyl (2R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11833827
ethyl 2-methyl-2-(methylamino)-4-[methyl(2-phenylethyl)amino]butanoate
CID 65487091
2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid
CID 19604478
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
ethyl 2-(benzylamino)-3-methoxy-2-methylpropanoate
CID 62534926
ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
CID 10987872
ethyl (2R)-2-[(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-3-phenylpropanoate
CID 102009919
benzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium
CID 173327424
2-(2-hydroxyethylamino)-2-methyl-4-phenylbutanoic acid
CID 114990394

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate?
The IUPAC name of 2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate (CID 70148190) is 2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate.
What is the SMILES notation for 2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate?
The canonical SMILES for 2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate is CC(N)(CO)CCc1ccccc1.CCOC(=O)C(C)(CCc1ccccc1)NC(=O)OC.
What is the InChIKey of 2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate?
The InChIKey is UECWVTOWAYXYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4.C11H17NO/c1-4-20-13(17)15(2,16-14(18)19-3)11-10-12-8-6-5-7-9-12;1-11(12,9-13)8-7-10-5-3-2-4-6-10/h5-9H,4,10-11H2,1-3H3,(H,16,18);2-6,13H,7-9,12H2,1H3.
What are the key properties of 2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate?
2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate has a molecular weight of 458.60 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-phenylbutan-1-ol;ethyl 2-(methoxycarbonylamino)-2-methyl-4-phenylbutanoate is sourced from PubChem (CID 70148190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).