methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H33NO5 — CID 59211882

IUPACmethyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(C)(Cc1cccc(CCC(C)CO)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO5/c1-15(14-23)10-11-16-8-7-9-17(12-16)13-21(5,18(24)26-6)22-19(25)27-20(2,3)4/h7-9,12,15,23H,10-11,13-14H2,1-6H3,(H,22,25)
InChIKeyNPSRGXZWPPRZOG-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.25
Rot. Bonds8

About methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 59211882) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID59211882
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Namemethyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(C)(Cc1cccc(CCC(C)CO)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO5/c1-15(14-23)10-11-16-8-7-9-17(12-16)13-21(5,18(24)26-6)22-19(25)27-20(2,3)4/h7-9,12,15,23H,10-11,13-14H2,1-6H3,(H,22,25)
InChIKeyNPSRGXZWPPRZOG-UHFFFAOYSA-N
XLogP3.25
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid
CID 59211891
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid
CID 59211815
tert-butyl N-[2-[3-(2-methylbutyl)phenyl]ethyl]carbamate
CID 142596019
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate
CID 140983223
methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 12048084
1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate
CID 22814831
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate
CID 84730313
methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 59713561
3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59211879
benzyl (2R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11833827
ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174187759

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 59211882) is methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(C)(Cc1cccc(CCC(C)CO)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NPSRGXZWPPRZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-15(14-23)10-11-16-8-7-9-17(12-16)13-21(5,18(24)26-6)22-19(25)27-20(2,3)4/h7-9,12,15,23H,10-11,13-14H2,1-6H3,(H,22,25).
What are the key properties of methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 379.50 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 59211882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).