methyl 2-(2-phenoxybutanoylamino)acetate

C13H17NO4 — CID 4239659

IUPACmethyl 2-(2-phenoxybutanoylamino)acetate
SMILESCCC(Oc1ccccc1)C(=O)NCC(=O)OC
InChIInChI=1S/C13H17NO4/c1-3-11(13(16)14-9-12(15)17-2)18-10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,14,16)
InChIKeyPQOMRBGNKHFPMZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.13
Rot. Bonds6

About methyl 2-(2-phenoxybutanoylamino)acetate

methyl 2-(2-phenoxybutanoylamino)acetate (PubChem CID 4239659) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-(2-phenoxybutanoylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-phenoxybutanoylamino)acetate
PubChem CID4239659
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-(2-phenoxybutanoylamino)acetate
SMILESCCC(Oc1ccccc1)C(=O)NCC(=O)OC
InChIInChI=1S/C13H17NO4/c1-3-11(13(16)14-9-12(15)17-2)18-10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,14,16)
InChIKeyPQOMRBGNKHFPMZ-UHFFFAOYSA-N
XLogP1.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308794
(2S)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308795
(2R)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308793
N-(2-methylprop-2-enyl)-2-phenoxybutanamide
CID 114618279
(2R)-2-phenoxy-N-[4-[[(2S)-2-phenoxybutanoyl]amino]butyl]butanamide
CID 7449151
N-(2-methoxyethyl)-2-phenoxybutanamide
CID 2932914
2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide
CID 3440313
N-[(2R)-2-hydroxypropyl]-2-phenoxybutanamide
CID 83031492
3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid
CID 65220479
N-(3-methyl-2-propan-2-ylbutyl)-2-phenoxybutanamide
CID 102914465
4-(2-phenoxybutanoylamino)butanoic acid
CID 43091993
2-methyl-3-(2-phenoxybutanoylamino)propanoic acid
CID 62676386

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-phenoxybutanoylamino)acetate?
The IUPAC name of methyl 2-(2-phenoxybutanoylamino)acetate (CID 4239659) is methyl 2-(2-phenoxybutanoylamino)acetate.
What is the SMILES notation for methyl 2-(2-phenoxybutanoylamino)acetate?
The canonical SMILES for methyl 2-(2-phenoxybutanoylamino)acetate is CCC(Oc1ccccc1)C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-(2-phenoxybutanoylamino)acetate?
The InChIKey is PQOMRBGNKHFPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-11(13(16)14-9-12(15)17-2)18-10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,14,16).
What are the key properties of methyl 2-(2-phenoxybutanoylamino)acetate?
methyl 2-(2-phenoxybutanoylamino)acetate has a molecular weight of 251.28 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-phenoxybutanoylamino)acetate is sourced from PubChem (CID 4239659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).