3-[4-(2-phenylethoxy)butanoylamino]butanoic acid

C16H23NO4 — CID 119220650

IUPAC3-[4-(2-phenylethoxy)butanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCCOCCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-13(12-16(19)20)17-15(18)8-5-10-21-11-9-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H,17,18)(H,19,20)
InChIKeyNXBDPTJDYPJZFD-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.01
Rot. Bonds10

About 3-[4-(2-phenylethoxy)butanoylamino]butanoic acid

3-[4-(2-phenylethoxy)butanoylamino]butanoic acid (PubChem CID 119220650) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[4-(2-phenylethoxy)butanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[4-(2-phenylethoxy)butanoylamino]butanoic acid
PubChem CID119220650
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[4-(2-phenylethoxy)butanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCCOCCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-13(12-16(19)20)17-15(18)8-5-10-21-11-9-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H,17,18)(H,19,20)
InChIKeyNXBDPTJDYPJZFD-UHFFFAOYSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-phenylethoxy)butanamide
CID 51094975
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
3-ethoxy-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7372940
3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid
CID 75429166
5-oxo-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 54852739
N-[(2S)-4-phenylbutan-2-yl]decanamide
CID 98131356
N'-[2-(4-fluorophenoxy)propanoyl]-4-(2-phenylethoxy)butanehydrazide
CID 55821299
4-phenylmethoxy-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide
CID 49387025
4-phenylmethoxy-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide
CID 94363724
4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide
CID 94363723
3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid
CID 119221299

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-phenylethoxy)butanoylamino]butanoic acid?
The IUPAC name of 3-[4-(2-phenylethoxy)butanoylamino]butanoic acid (CID 119220650) is 3-[4-(2-phenylethoxy)butanoylamino]butanoic acid.
What is the SMILES notation for 3-[4-(2-phenylethoxy)butanoylamino]butanoic acid?
The canonical SMILES for 3-[4-(2-phenylethoxy)butanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)CCCOCCc1ccccc1.
What is the InChIKey of 3-[4-(2-phenylethoxy)butanoylamino]butanoic acid?
The InChIKey is NXBDPTJDYPJZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-13(12-16(19)20)17-15(18)8-5-10-21-11-9-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[4-(2-phenylethoxy)butanoylamino]butanoic acid?
3-[4-(2-phenylethoxy)butanoylamino]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-phenylethoxy)butanoylamino]butanoic acid is sourced from PubChem (CID 119220650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).