3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid

C14H19NO5 — CID 43238749

IUPAC3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid
SMILESCC(O)C(NC(=O)CCCOc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-10(16)13(14(18)19)15-12(17)8-5-9-20-11-6-3-2-4-7-11/h2-4,6-7,10,13,16H,5,8-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyFBIWFIQKFGSQJI-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.80
Rot. Bonds8

About 3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid

3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid (PubChem CID 43238749) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid
PubChem CID43238749
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid
SMILESCC(O)C(NC(=O)CCCOc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-10(16)13(14(18)19)15-12(17)8-5-9-20-11-6-3-2-4-7-11/h2-4,6-7,10,13,16H,5,8-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyFBIWFIQKFGSQJI-UHFFFAOYSA-N
XLogP0.80
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065
(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid
CID 104965093
N-[(2S)-2-hydroxypropyl]-4-phenoxybutanamide
CID 83030039
(2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid
CID 119359981
(2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid
CID 104964904
2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
CID 62676928
3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43238728
2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid
CID 119211432
(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 61137299
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-phenoxybutanamide
CID 94330096
(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid
CID 119194094
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-phenoxybutanamide
CID 100521099

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid (CID 43238749) is 3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid is CC(O)C(NC(=O)CCCOc1ccccc1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid?
The InChIKey is FBIWFIQKFGSQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-10(16)13(14(18)19)15-12(17)8-5-9-20-11-6-3-2-4-7-11/h2-4,6-7,10,13,16H,5,8-9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid?
3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid is sourced from PubChem (CID 43238749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).