(2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid

C19H25NO4 — CID 124684368

IUPAC(2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(C[C@H](CNC(=O)[C@@H]2C[C@@H]2C2CC2)C(=O)O)cc1
InChIInChI=1S/C19H25NO4/c1-2-24-15-7-3-12(4-8-15)9-14(19(22)23)11-20-18(21)17-10-16(17)13-5-6-13/h3-4,7-8,13-14,16-17H,2,5-6,9-11H2,1H3,(H,20,21)(H,22,23)/t14-,16-,17-/m1/s1
InChIKeyJVKKPIGCQJQVPL-DJIMGWMZSA-N
MW331.41 g/mol
LogP2.49
Rot. Bonds9

About (2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid

(2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid (PubChem CID 124684368) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
PubChem CID124684368
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(C[C@H](CNC(=O)[C@@H]2C[C@@H]2C2CC2)C(=O)O)cc1
InChIInChI=1S/C19H25NO4/c1-2-24-15-7-3-12(4-8-15)9-14(19(22)23)11-20-18(21)17-10-16(17)13-5-6-13/h3-4,7-8,13-14,16-17H,2,5-6,9-11H2,1H3,(H,20,21)(H,22,23)/t14-,16-,17-/m1/s1
InChIKeyJVKKPIGCQJQVPL-DJIMGWMZSA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid with MolForge

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Related Compounds

2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232045
2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232269
2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 120524935
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
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-ethoxyphenyl)methyl]-3-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 119232157
2-[(4-ethoxyphenyl)methyl]-3-[[2-(oxolan-2-yl)acetyl]amino]propanoic acid
CID 119231937
2-benzyl-3-[[2-(4-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119233936
(2R)-2-benzyl-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692134
2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232112

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid (CID 124684368) is (2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid is CCOc1ccc(C[C@H](CNC(=O)[C@@H]2C[C@@H]2C2CC2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The InChIKey is JVKKPIGCQJQVPL-DJIMGWMZSA-N. The full InChI is InChI=1S/C19H25NO4/c1-2-24-15-7-3-12(4-8-15)9-14(19(22)23)11-20-18(21)17-10-16(17)13-5-6-13/h3-4,7-8,13-14,16-17H,2,5-6,9-11H2,1H3,(H,20,21)(H,22,23)/t14-,16-,17-/m1/s1.
What are the key properties of (2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
(2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid has a molecular weight of 331.41 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 124684368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).