3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H27NO6 — CID 170881079

IUPAC3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCOCc1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)ccc1OC
InChIInChI=1S/C18H27NO6/c1-6-24-11-13-9-12(7-8-15(13)23-5)10-14(16(20)21)19-17(22)25-18(2,3)4/h7-9,14H,6,10-11H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyKVKMXQBESNLSCG-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.75
Rot. Bonds8

About 3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881079) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881079
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCOCc1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)ccc1OC
InChIInChI=1S/C18H27NO6/c1-6-24-11-13-9-12(7-8-15(13)23-5)10-14(16(20)21)19-17(22)25-18(2,3)4/h7-9,14H,6,10-11H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyKVKMXQBESNLSCG-UHFFFAOYSA-N
XLogP2.75
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880935
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881217
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881002
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880973
3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167723993
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881557
3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881611
3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880427
3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880601

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881079) is 3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCOCc1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)ccc1OC.
What is the InChIKey of 3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is KVKMXQBESNLSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6/c1-6-24-11-13-9-12(7-8-15(13)23-5)10-14(16(20)21)19-17(22)25-18(2,3)4/h7-9,14H,6,10-11H2,1-5H3,(H,19,22)(H,20,21).
What are the key properties of 3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).