4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid

C15H21NO5 — CID 62478591

IUPAC4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid
SMILESCOCCC(NC(=O)CCOc1ccccc1C)C(=O)O
InChIInChI=1S/C15H21NO5/c1-11-5-3-4-6-13(11)21-10-8-14(17)16-12(15(18)19)7-9-20-2/h3-6,12H,7-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFPANDDSLVQCPCB-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.37
Rot. Bonds9

About 4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid

4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid (PubChem CID 62478591) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid
PubChem CID62478591
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid
SMILESCOCCC(NC(=O)CCOc1ccccc1C)C(=O)O
InChIInChI=1S/C15H21NO5/c1-11-5-3-4-6-13(11)21-10-8-14(17)16-12(15(18)19)7-9-20-2/h3-6,12H,7-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFPANDDSLVQCPCB-UHFFFAOYSA-N
XLogP1.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid
CID 107563152
2-[3-(2,3-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084679
4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid
CID 120702080
3-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43240704
methyl 2-[3-(2-methylphenoxy)propanoylamino]propanoate
CID 60638161
2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084522
(2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid
CID 114004863
N-[(2R)-1-hydroxypropan-2-yl]-3-(2-methylphenoxy)propanamide
CID 79027770
(2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107823695
N-[(2S)-1-hydroxybutan-2-yl]-3-(2-methylphenoxy)propanamide
CID 104981198
N-methyl-3-(2-methylphenoxy)propanamide
CID 60637088
(2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822558

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid?
The IUPAC name of 4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid (CID 62478591) is 4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid is COCCC(NC(=O)CCOc1ccccc1C)C(=O)O.
What is the InChIKey of 4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid?
The InChIKey is FPANDDSLVQCPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-11-5-3-4-6-13(11)21-10-8-14(17)16-12(15(18)19)7-9-20-2/h3-6,12H,7-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid?
4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 62478591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).