2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid

C18H25NO5 — CID 119232045

IUPAC2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)C2CC2OCC)C(=O)O)cc1
InChIInChI=1S/C18H25NO5/c1-3-23-14-7-5-12(6-8-14)9-13(18(21)22)11-19-17(20)15-10-16(15)24-4-2/h5-8,13,15-16H,3-4,9-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyMLSMZGSANLDJPH-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.87
Rot. Bonds10

About 2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid

2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid (PubChem CID 119232045) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
PubChem CID119232045
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)C2CC2OCC)C(=O)O)cc1
InChIInChI=1S/C18H25NO5/c1-3-23-14-7-5-12(6-8-14)9-13(18(21)22)11-19-17(20)15-10-16(15)24-4-2/h5-8,13,15-16H,3-4,9-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyMLSMZGSANLDJPH-UHFFFAOYSA-N
XLogP1.87
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 124684368
2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232269
cis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide
CID 98763479
trans-(1R,2R)-N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide
CID 95590887
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 120524935
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
2-[(4-ethoxyphenyl)methyl]-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 119232217
2-[4-[2-[[(1R,2R)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid
CID 125133879
2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid
CID 125133876
2-[(4-ethoxyphenyl)methyl]-3-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 119232157

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid (CID 119232045) is 2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid is CCOc1ccc(CC(CNC(=O)C2CC2OCC)C(=O)O)cc1.
What is the InChIKey of 2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The InChIKey is MLSMZGSANLDJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-3-23-14-7-5-12(6-8-14)9-13(18(21)22)11-19-17(20)15-10-16(15)24-4-2/h5-8,13,15-16H,3-4,9-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid has a molecular weight of 335.40 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 119232045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).