3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane

C20H35NO4 — CID 142299753

IUPAC3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
SMILESCC.CC.Cc1cc(C)cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H23NO4.2C2H6/c1-10-6-11(2)8-12(7-10)9-13(14(18)19)17-15(20)21-16(3,4)5;2*1-2/h6-8,13H,9H2,1-5H3,(H,17,20)(H,18,19);2*1-2H3
InChIKeyWPHHVWJRDDNUMO-UHFFFAOYSA-N
MW353.50 g/mol
LogP4.88
Rot. Bonds4

About 3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane

3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane (PubChem CID 142299753) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
PubChem CID142299753
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
SMILESCC.CC.Cc1cc(C)cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H23NO4.2C2H6/c1-10-6-11(2)8-12(7-10)9-13(14(18)19)17-15(20)21-16(3,4)5;2*1-2/h6-8,13H,9H2,1-5H3,(H,17,20)(H,18,19);2*1-2H3
InChIKeyWPHHVWJRDDNUMO-UHFFFAOYSA-N
XLogP4.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142317169
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3008357
(2S)-3-[3-(3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815442
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66479389
(2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168737477
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane (CID 142299753) is 3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane is CC.CC.Cc1cc(C)cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane?
The InChIKey is WPHHVWJRDDNUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4.2C2H6/c1-10-6-11(2)8-12(7-10)9-13(14(18)19)17-15(20)21-16(3,4)5;2*1-2/h6-8,13H,9H2,1-5H3,(H,17,20)(H,18,19);2*1-2H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane?
3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane has a molecular weight of 353.50 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane is sourced from PubChem (CID 142299753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).