4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid

C15H21NO5 — CID 120702080

IUPAC4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid
SMILESCOCCC(NC(=O)CCOCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO5/c1-20-9-7-13(15(18)19)16-14(17)8-10-21-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyVKFGFESZLGBVHY-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.20
Rot. Bonds10

About 4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid

4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid (PubChem CID 120702080) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid
PubChem CID120702080
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid
SMILESCOCCC(NC(=O)CCOCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO5/c1-20-9-7-13(15(18)19)16-14(17)8-10-21-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyVKFGFESZLGBVHY-UHFFFAOYSA-N
XLogP1.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-methyl-2-(3-phenylmethoxypropanoylamino)pentanoic acid
CID 119363955
(2S)-2-acetamido-4-phenylmethoxybutanoic acid
CID 129322933
(2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid
CID 70123658
2-(3-ethoxypropanoylamino)-4-methoxybutanoic acid
CID 62589911
4-methoxy-2-[(4-methyl-4-phenylpentanoyl)amino]butanoic acid
CID 120703228
4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 62478591
4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917
3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119165871
(2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid
CID 119360898
2-[3-(furan-2-carbonylamino)propanoylamino]-4-methoxybutanoic acid
CID 62479824
2-[[2-(3-chlorophenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62503567

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid?
The IUPAC name of 4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid (CID 120702080) is 4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid.
What is the SMILES notation for 4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid?
The canonical SMILES for 4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid is COCCC(NC(=O)CCOCc1ccccc1)C(=O)O.
What is the InChIKey of 4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid?
The InChIKey is VKFGFESZLGBVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-20-9-7-13(15(18)19)16-14(17)8-10-21-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid?
4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid is sourced from PubChem (CID 120702080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).