3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid

C22H25NO5 — CID 120700681

IUPAC3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid
SMILESC/C=C/c1ccc(OCC(=O)NCC(C)(C(=O)O)c2ccccc2)c(OC)c1
InChIInChI=1S/C22H25NO5/c1-4-8-16-11-12-18(19(13-16)27-3)28-14-20(24)23-15-22(2,21(25)26)17-9-6-5-7-10-17/h4-13H,14-15H2,1-3H3,(H,23,24)(H,25,26)/b8-4+
InChIKeyWAUKXDVUVJKWQR-XBXARRHUSA-N
MW383.44 g/mol
LogP3.27
Rot. Bonds9

About 3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid

3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid (PubChem CID 120700681) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid
PubChem CID120700681
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid
SMILESC/C=C/c1ccc(OCC(=O)NCC(C)(C(=O)O)c2ccccc2)c(OC)c1
InChIInChI=1S/C22H25NO5/c1-4-8-16-11-12-18(19(13-16)27-3)28-14-20(24)23-15-22(2,21(25)26)17-9-6-5-7-10-17/h4-13H,14-15H2,1-3H3,(H,23,24)(H,25,26)/b8-4+
InChIKeyWAUKXDVUVJKWQR-XBXARRHUSA-N
XLogP3.27
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid with MolForge

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Related Compounds

N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2-methoxy-4-prop-1-enylphenoxy)acetamide
CID 112792814
2-[4-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 119253969
2-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]acetamide
CID 9296003
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 18279710
3-[(3,4-dimethoxybenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701119
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[(2-nitrophenyl)methyl]acetamide
CID 87004905
4-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-4-phenylbutanoic acid
CID 119201059
N-[2-(4-fluorophenyl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 7478784
N-[(2R)-2-(ethylamino)propyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide;hydrochloride
CID 120650568
N-cyclopropyl-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 7973430
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide;hydrochloride
CID 119606964
3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700763

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid (CID 120700681) is 3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid is C/C=C/c1ccc(OCC(=O)NCC(C)(C(=O)O)c2ccccc2)c(OC)c1.
What is the InChIKey of 3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid?
The InChIKey is WAUKXDVUVJKWQR-XBXARRHUSA-N. The full InChI is InChI=1S/C22H25NO5/c1-4-8-16-11-12-18(19(13-16)27-3)28-14-20(24)23-15-22(2,21(25)26)17-9-6-5-7-10-17/h4-13H,14-15H2,1-3H3,(H,23,24)(H,25,26)/b8-4+.
What are the key properties of 3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid?
3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid has a molecular weight of 383.44 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 120700681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).