3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane

C17H26ClNO4 — CID 142317169

IUPAC3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
SMILESCC.Cc1cc(Cl)cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C15H20ClNO4.C2H6/c1-9-5-10(7-11(16)6-9)8-12(13(18)19)17-14(20)21-15(2,3)4;1-2/h5-7,12H,8H2,1-4H3,(H,17,20)(H,18,19);1-2H3
InChIKeyMHYXSEZWRGICNN-UHFFFAOYSA-N
MW343.85 g/mol
LogP4.20
Rot. Bonds4

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

3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane (PubChem CID 142317169) has the molecular formula C17H26ClNO4 and a molecular weight of 343.85 g/mol. Its IUPAC name is 3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane.

Molecular Properties

Compound Name3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
PubChem CID142317169
Molecular FormulaC17H26ClNO4
Molecular Weight343.85 g/mol
Exact Mass343.16
IUPAC Name3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
SMILESCC.Cc1cc(Cl)cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C15H20ClNO4.C2H6/c1-9-5-10(7-11(16)6-9)8-12(13(18)19)17-14(20)21-15(2,3)4;1-2/h5-7,12H,8H2,1-4H3,(H,17,20)(H,18,19);1-2H3
InChIKeyMHYXSEZWRGICNN-UHFFFAOYSA-N
XLogP4.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753
(2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168737477
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid
CID 170880720
1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154809611
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880364
(2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3008357
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
CID 10875795
CID 10875795
(2S)-3-(2-fluoro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71445700
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane?
The IUPAC name of 3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane (CID 142317169) is 3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane.
What is the SMILES notation for 3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane?
The canonical SMILES for 3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane is CC.Cc1cc(Cl)cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane?
The InChIKey is MHYXSEZWRGICNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4.C2H6/c1-9-5-10(7-11(16)6-9)8-12(13(18)19)17-14(20)21-15(2,3)4;1-2/h5-7,12H,8H2,1-4H3,(H,17,20)(H,18,19);1-2H3.
What are the key properties of 3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane?
3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane has a molecular weight of 343.85 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane is sourced from PubChem (CID 142317169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).