tert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C20H31NO5 — CID 118277046

IUPACtert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1ccc(O)cc1C(CNC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO5/c1-13-8-9-15(22)11-16(13)14(10-17(23)25-19(2,3)4)12-21-18(24)26-20(5,6)7/h8-9,11,14,22H,10,12H2,1-7H3,(H,21,24)
InChIKeyFXLLKXFCRAPVRO-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.04
Rot. Bonds5

About tert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 118277046) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is tert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID118277046
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Nametert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1ccc(O)cc1C(CNC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO5/c1-13-8-9-15(22)11-16(13)14(10-17(23)25-19(2,3)4)12-21-18(24)26-20(5,6)7/h8-9,11,14,22H,10,12H2,1-7H3,(H,21,24)
InChIKeyFXLLKXFCRAPVRO-UHFFFAOYSA-N
XLogP4.04
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118276889
tert-butyl N-[2,3-dihydroxy-3-(4-hydroxy-2-methylphenyl)propyl]carbamate
CID 170831737
tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-methylphenyl)ethyl]carbamate
CID 77221627
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 167714337
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 72970811
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 118277046) is tert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is Cc1ccc(O)cc1C(CNC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is FXLLKXFCRAPVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5/c1-13-8-9-15(22)11-16(13)14(10-17(23)25-19(2,3)4)12-21-18(24)26-20(5,6)7/h8-9,11,14,22H,10,12H2,1-7H3,(H,21,24).
What are the key properties of tert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 365.47 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 118277046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).