2-(1-carboxyethylamino)-2-phenoxypropanoic acid

C12H15NO5 — CID 69471950

IUPAC2-(1-carboxyethylamino)-2-phenoxypropanoic acid
SMILESCC(NC(C)(Oc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C12H15NO5/c1-8(10(14)15)13-12(2,11(16)17)18-9-6-4-3-5-7-9/h3-8,13H,1-2H3,(H,14,15)(H,16,17)
InChIKeyQQCFVEIILGTVAP-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.93
Rot. Bonds6

About 2-(1-carboxyethylamino)-2-phenoxypropanoic acid

2-(1-carboxyethylamino)-2-phenoxypropanoic acid (PubChem CID 69471950) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-(1-carboxyethylamino)-2-phenoxypropanoic acid.

Molecular Properties

Compound Name2-(1-carboxyethylamino)-2-phenoxypropanoic acid
PubChem CID69471950
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-(1-carboxyethylamino)-2-phenoxypropanoic acid
SMILESCC(NC(C)(Oc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C12H15NO5/c1-8(10(14)15)13-12(2,11(16)17)18-9-6-4-3-5-7-9/h3-8,13H,1-2H3,(H,14,15)(H,16,17)
InChIKeyQQCFVEIILGTVAP-UHFFFAOYSA-N
XLogP0.93
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(phenoxyamino)propanoic acid
CID 88593893
2,3-dihydroxy-2-phenoxybutanoic acid
CID 154366652
2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid
CID 68880264
2-(ethylamino)-2-phenoxypropanamide
CID 174406191
3-(carbamoylamino)-2-methyl-2-phenoxypropanoic acid
CID 69398776
2,2-dibromo-2-phenoxyacetic acid
CID 154192322
methyl 2-hydroxy-2-phenoxypropanoate
CID 67592988
2-(2-phenoxypropanoylamino)propanoic acid
CID 43092023
2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid
CID 82043618
methyl 2-chloro-2-phenoxypropanoate
CID 21294963
2-hydroxy-2-phenoxypropanoic acid;2-(4-hydroxyphenoxy)propanoic acid
CID 158122104
2,4-dimethyl-2-phenoxyheptanoic acid
CID 174503954

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxyethylamino)-2-phenoxypropanoic acid?
The IUPAC name of 2-(1-carboxyethylamino)-2-phenoxypropanoic acid (CID 69471950) is 2-(1-carboxyethylamino)-2-phenoxypropanoic acid.
What is the SMILES notation for 2-(1-carboxyethylamino)-2-phenoxypropanoic acid?
The canonical SMILES for 2-(1-carboxyethylamino)-2-phenoxypropanoic acid is CC(NC(C)(Oc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxyethylamino)-2-phenoxypropanoic acid?
The InChIKey is QQCFVEIILGTVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-8(10(14)15)13-12(2,11(16)17)18-9-6-4-3-5-7-9/h3-8,13H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1-carboxyethylamino)-2-phenoxypropanoic acid?
2-(1-carboxyethylamino)-2-phenoxypropanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxyethylamino)-2-phenoxypropanoic acid is sourced from PubChem (CID 69471950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).