3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid

C13H17NO4 — CID 112508887

IUPAC3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
SMILESCCC(=O)NC(CC(=O)O)c1cccc(OC)c1
InChIInChI=1S/C13H17NO4/c1-3-12(15)14-11(8-13(16)17)9-5-4-6-10(7-9)18-2/h4-7,11H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyZRXCEJWQEFNBSI-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.74
Rot. Bonds6

About 3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid

3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid (PubChem CID 112508887) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
PubChem CID112508887
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
SMILESCCC(=O)NC(CC(=O)O)c1cccc(OC)c1
InChIInChI=1S/C13H17NO4/c1-3-12(15)14-11(8-13(16)17)9-5-4-6-10(7-9)18-2/h4-7,11H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyZRXCEJWQEFNBSI-UHFFFAOYSA-N
XLogP1.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-formamido-3-(3-methoxyphenyl)propanoic acid
CID 78961916
3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid
CID 58143451
3-(3-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid
CID 112511466
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid
CID 81373766
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 134032738
(3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 100569200
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid
CID 112508886
3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 18330229
3-(butanoylamino)-3-(3-methylphenyl)propanoic acid
CID 112508722
N-[(1S)-1-(3-methoxyphenyl)ethyl]butanamide
CID 40636094

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid?
The IUPAC name of 3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid (CID 112508887) is 3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid.
What is the SMILES notation for 3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid?
The canonical SMILES for 3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid is CCC(=O)NC(CC(=O)O)c1cccc(OC)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid?
The InChIKey is ZRXCEJWQEFNBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-12(15)14-11(8-13(16)17)9-5-4-6-10(7-9)18-2/h4-7,11H,3,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid?
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid is sourced from PubChem (CID 112508887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).