4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid

C17H15NO5 — CID 174561475

IUPAC4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid
SMILESNC(C(=O)OCc1ccccc1)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15NO5/c18-14(17(22)23-10-11-4-2-1-3-5-11)15(19)12-6-8-13(9-7-12)16(20)21/h1-9,14H,10,18H2,(H,20,21)
InChIKeyKUQCEOQZMRHUHO-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.64
Rot. Bonds6

About 4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid

4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid (PubChem CID 174561475) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid.

Molecular Properties

Compound Name4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid
PubChem CID174561475
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid
SMILESNC(C(=O)OCc1ccccc1)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15NO5/c18-14(17(22)23-10-11-4-2-1-3-5-11)15(19)12-6-8-13(9-7-12)16(20)21/h1-9,14H,10,18H2,(H,20,21)
InChIKeyKUQCEOQZMRHUHO-UHFFFAOYSA-N
XLogP1.64
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
CID 14861668
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 27308455
4-phenylmethoxybenzoic acid
CID 68896574
benzyl 2,3-diaminopropanoate
CID 19891176
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (2R)-2-amino-3-iodopropanoate
CID 11623654
4-(2-methylbutanoyloxymethyl)benzoic acid
CID 59266761

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid?
The IUPAC name of 4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid (CID 174561475) is 4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid.
What is the SMILES notation for 4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid?
The canonical SMILES for 4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid is NC(C(=O)OCc1ccccc1)C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid?
The InChIKey is KUQCEOQZMRHUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c18-14(17(22)23-10-11-4-2-1-3-5-11)15(19)12-6-8-13(9-7-12)16(20)21/h1-9,14H,10,18H2,(H,20,21).
What are the key properties of 4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid?
4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid has a molecular weight of 313.31 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-oxo-3-phenylmethoxypropanoyl)benzoic acid is sourced from PubChem (CID 174561475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).