3-(3-phenylmethoxypropanoylamino)propanoic acid

C13H17NO4 — CID 75417899

IUPAC3-(3-phenylmethoxypropanoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)CCOCc1ccccc1
InChIInChI=1S/C13H17NO4/c15-12(14-8-6-13(16)17)7-9-18-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,15)(H,16,17)
InChIKeyTXJBSVGRKCHWEG-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.18
Rot. Bonds8

About 3-(3-phenylmethoxypropanoylamino)propanoic acid

3-(3-phenylmethoxypropanoylamino)propanoic acid (PubChem CID 75417899) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(3-phenylmethoxypropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-phenylmethoxypropanoylamino)propanoic acid
PubChem CID75417899
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(3-phenylmethoxypropanoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)CCOCc1ccccc1
InChIInChI=1S/C13H17NO4/c15-12(14-8-6-13(16)17)7-9-18-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,15)(H,16,17)
InChIKeyTXJBSVGRKCHWEG-UHFFFAOYSA-N
XLogP1.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.18
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

5-(3-phenylmethoxypropanoylamino)pentanoic acid
CID 119234260
N-hydroxy-3-phenylmethoxypropanamide
CID 59082883
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid
CID 119177045
4-[(2-phenylmethoxyacetyl)amino]butanoic acid
CID 43239307
N-(2-phenylmethoxyethyl)octadecanamide
CID 3875168
N-benzyl-4-phenylmethoxybutanamide
CID 15396752
N-[3-(diethylamino)-3-oxopropyl]-4-phenylmethoxybutanamide
CID 49381134
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid)
CID 174146659
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
4-hydroxy-6-phenylmethoxyhexanoic acid
CID 130913832

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylmethoxypropanoylamino)propanoic acid?
The IUPAC name of 3-(3-phenylmethoxypropanoylamino)propanoic acid (CID 75417899) is 3-(3-phenylmethoxypropanoylamino)propanoic acid.
What is the SMILES notation for 3-(3-phenylmethoxypropanoylamino)propanoic acid?
The canonical SMILES for 3-(3-phenylmethoxypropanoylamino)propanoic acid is O=C(O)CCNC(=O)CCOCc1ccccc1.
What is the InChIKey of 3-(3-phenylmethoxypropanoylamino)propanoic acid?
The InChIKey is TXJBSVGRKCHWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-12(14-8-6-13(16)17)7-9-18-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,15)(H,16,17).
What are the key properties of 3-(3-phenylmethoxypropanoylamino)propanoic acid?
3-(3-phenylmethoxypropanoylamino)propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylmethoxypropanoylamino)propanoic acid is sourced from PubChem (CID 75417899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).