3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C22H35NO5 — CID 170881540

IUPAC3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCCOc1c(C)cc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C22H35NO5/c1-9-10-27-18-14(2)11-15(12-16(18)21(3,4)5)13-17(19(24)25)23-20(26)28-22(6,7)8/h11-12,17H,9-10,13H2,1-8H3,(H,23,26)(H,24,25)
InChIKeyBVFSPMHGJLLDBV-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.60
Rot. Bonds7

About 3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881540) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is 3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881540
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCCOc1c(C)cc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C22H35NO5/c1-9-10-27-18-14(2)11-15(12-16(18)21(3,4)5)13-17(19(24)25)23-20(26)28-22(6,7)8/h11-12,17H,9-10,13H2,1-8H3,(H,23,26)(H,24,25)
InChIKeyBVFSPMHGJLLDBV-UHFFFAOYSA-N
XLogP4.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
3-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66479389
(2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3008357
3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142317169
3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165343065
3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880782
(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71108914
(2R)-3-[4-(methoxymethoxy)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174196641
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881540) is 3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCCOc1c(C)cc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1C(C)(C)C.
What is the InChIKey of 3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is BVFSPMHGJLLDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-9-10-27-18-14(2)11-15(12-16(18)21(3,4)5)13-17(19(24)25)23-20(26)28-22(6,7)8/h11-12,17H,9-10,13H2,1-8H3,(H,23,26)(H,24,25).
What are the key properties of 3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 393.52 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).