methyl 3-(3-phenylbutanoylamino)propanoate

C14H19NO3 — CID 78784490

IUPACmethyl 3-(3-phenylbutanoylamino)propanoate
SMILESCOC(=O)CCNC(=O)CC(C)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-11(12-6-4-3-5-7-12)10-13(16)15-9-8-14(17)18-2/h3-7,11H,8-10H2,1-2H3,(H,15,16)
InChIKeyBONTUYGFOFMIFC-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.86
Rot. Bonds6

About methyl 3-(3-phenylbutanoylamino)propanoate

methyl 3-(3-phenylbutanoylamino)propanoate (PubChem CID 78784490) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 3-(3-phenylbutanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-phenylbutanoylamino)propanoate
PubChem CID78784490
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 3-(3-phenylbutanoylamino)propanoate
SMILESCOC(=O)CCNC(=O)CC(C)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-11(12-6-4-3-5-7-12)10-13(16)15-9-8-14(17)18-2/h3-7,11H,8-10H2,1-2H3,(H,15,16)
InChIKeyBONTUYGFOFMIFC-UHFFFAOYSA-N
XLogP1.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[(3S)-3-phenylpent-4-enoyl]amino]propanoate
CID 124572872
(3R)-N-(3,3-diphenylpropyl)-3-phenylbutanamide
CID 40629946
(3S)-N-(3,3-diphenylpropyl)-3-phenylbutanamide
CID 8012205
N-(3-aminobutyl)-3-phenylbutanamide
CID 119496736
methyl 3-(3-benzamidobutanoylamino)propanoate
CID 134049234
ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate
CID 104502527
3-(4-methoxyphenyl)-N-(2-phenylethyl)butanamide
CID 110297227
ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate
CID 94800030
N-[2-(4-fluorophenyl)ethyl]-3-phenylbutanamide
CID 2914347
2-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119254594
methyl 3-[(2-anilinoacetyl)amino]propanoate
CID 60671204
1,1'-biphenyl;N-methoxy-3-phenylbutanamide
CID 144913601

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-phenylbutanoylamino)propanoate?
The IUPAC name of methyl 3-(3-phenylbutanoylamino)propanoate (CID 78784490) is methyl 3-(3-phenylbutanoylamino)propanoate.
What is the SMILES notation for methyl 3-(3-phenylbutanoylamino)propanoate?
The canonical SMILES for methyl 3-(3-phenylbutanoylamino)propanoate is COC(=O)CCNC(=O)CC(C)c1ccccc1.
What is the InChIKey of methyl 3-(3-phenylbutanoylamino)propanoate?
The InChIKey is BONTUYGFOFMIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11(12-6-4-3-5-7-12)10-13(16)15-9-8-14(17)18-2/h3-7,11H,8-10H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-(3-phenylbutanoylamino)propanoate?
methyl 3-(3-phenylbutanoylamino)propanoate has a molecular weight of 249.31 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-phenylbutanoylamino)propanoate is sourced from PubChem (CID 78784490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).