2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate

C18H18NO4- — CID 5044252

IUPAC2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
SMILESCc1cccc(OCC(=O)NC(Cc2ccccc2)C(=O)[O-])c1
InChIInChI=1S/C18H19NO4/c1-13-6-5-9-15(10-13)23-12-17(20)19-16(18(21)22)11-14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22)/p-1
InChIKeyVGWDIRFNZKTCJE-UHFFFAOYSA-M
MW312.35 g/mol
LogP0.85
Rot. Bonds7

About 2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate

2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate (PubChem CID 5044252) has the molecular formula C18H18NO4- and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
PubChem CID5044252
Molecular FormulaC18H18NO4-
Molecular Weight312.35 g/mol
Exact Mass312.12
IUPAC Name2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
SMILESCc1cccc(OCC(=O)NC(Cc2ccccc2)C(=O)[O-])c1
InChIInChI=1S/C18H19NO4/c1-13-6-5-9-15(10-13)23-12-17(20)19-16(18(21)22)11-14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22)/p-1
InChIKeyVGWDIRFNZKTCJE-UHFFFAOYSA-M
XLogP0.85
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate
CID 6972941
(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
2-(3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 879297
2-[[2-(3-methylphenoxy)acetyl]amino]-2-phenylacetamide
CID 47017240
3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461281
2-(3-nitrophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7865569
N-hydroxy-2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 71601395
(2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid
CID 107144458
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
(E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid
CID 120692689
N-(1-aminopropan-2-yl)-2-(3-methylphenoxy)acetamide
CID 110834120
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of 2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate (CID 5044252) is 2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for 2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for 2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate is Cc1cccc(OCC(=O)NC(Cc2ccccc2)C(=O)[O-])c1.
What is the InChIKey of 2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate?
The InChIKey is VGWDIRFNZKTCJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19NO4/c1-13-6-5-9-15(10-13)23-12-17(20)19-16(18(21)22)11-14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate?
2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate has a molecular weight of 312.35 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 5044252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).