2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid

C12H13NO5 — CID 69081504

IUPAC2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid
SMILESO=C(O)CNC(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO5/c14-10(13-7-11(15)16)6-12(17)18-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)
InChIKeyPWZLZESSPVHRTF-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.32
Rot. Bonds6

About 2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid

2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid (PubChem CID 69081504) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid
PubChem CID69081504
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid
SMILESO=C(O)CNC(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO5/c14-10(13-7-11(15)16)6-12(17)18-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)
InChIKeyPWZLZESSPVHRTF-UHFFFAOYSA-N
XLogP0.32
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
2-[(2-oxo-2-phenylmethoxyacetyl)amino]acetic acid
CID 22928363
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
(4-phenylphenyl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 7826713
2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate
CID 78786053
benzyl 2-aminoacetate
CID 122130027
benzyl 2-[3-(3-fluorophenyl)propanoylamino]acetate
CID 31949955
benzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate
CID 51280706

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid?
The IUPAC name of 2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid (CID 69081504) is 2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid?
The canonical SMILES for 2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid is O=C(O)CNC(=O)CC(=O)OCc1ccccc1.
What is the InChIKey of 2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid?
The InChIKey is PWZLZESSPVHRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-10(13-7-11(15)16)6-12(17)18-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16).
What are the key properties of 2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid?
2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid has a molecular weight of 251.24 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid is sourced from PubChem (CID 69081504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).