2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid

C21H25NO4 — CID 120684248

IUPAC2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid
SMILESCCC(CC(=O)NC(Cc1ccccc1)C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C21H25NO4/c1-3-16(17-9-11-18(26-2)12-10-17)14-20(23)22-19(21(24)25)13-15-7-5-4-6-8-15/h4-12,16,19H,3,13-14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyDOMBPNFNINYXKA-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.39
Rot. Bonds9

About 2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid

2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid (PubChem CID 120684248) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid
PubChem CID120684248
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid
SMILESCCC(CC(=O)NC(Cc1ccccc1)C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C21H25NO4/c1-3-16(17-9-11-18(26-2)12-10-17)14-20(23)22-19(21(24)25)13-15-7-5-4-6-8-15/h4-12,16,19H,3,13-14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyDOMBPNFNINYXKA-UHFFFAOYSA-N
XLogP3.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 146568519
3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid
CID 120689554
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2R)-2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 119367142
(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid
CID 119362028
2-[2-[3-(4-methoxyphenyl)pentanoylamino]phenyl]acetic acid
CID 120686853
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-phenylacetamide
CID 28632525
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
2-(3-methylhexanoylamino)-3-phenylpropanoic acid
CID 119165826
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 5126450

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid (CID 120684248) is 2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid is CCC(CC(=O)NC(Cc1ccccc1)C(=O)O)c1ccc(OC)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid?
The InChIKey is DOMBPNFNINYXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-16(17-9-11-18(26-2)12-10-17)14-20(23)22-19(21(24)25)13-15-7-5-4-6-8-15/h4-12,16,19H,3,13-14H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid?
2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 120684248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).