2-amino-2-(2-phenylacetyl)pentanedioic acid

C13H15NO5 — CID 23292574

IUPAC2-amino-2-(2-phenylacetyl)pentanedioic acid
SMILESNC(CCC(=O)O)(C(=O)O)C(=O)Cc1ccccc1
InChIInChI=1S/C13H15NO5/c14-13(12(18)19,7-6-11(16)17)10(15)8-9-4-2-1-3-5-9/h1-5H,6-8,14H2,(H,16,17)(H,18,19)
InChIKeyRFBKXVCJOLOCOD-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.45
Rot. Bonds7

About 2-amino-2-(2-phenylacetyl)pentanedioic acid

2-amino-2-(2-phenylacetyl)pentanedioic acid (PubChem CID 23292574) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-amino-2-(2-phenylacetyl)pentanedioic acid.

Molecular Properties

Compound Name2-amino-2-(2-phenylacetyl)pentanedioic acid
PubChem CID23292574
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-amino-2-(2-phenylacetyl)pentanedioic acid
SMILESNC(CCC(=O)O)(C(=O)O)C(=O)Cc1ccccc1
InChIInChI=1S/C13H15NO5/c14-13(12(18)19,7-6-11(16)17)10(15)8-9-4-2-1-3-5-9/h1-5H,6-8,14H2,(H,16,17)(H,18,19)
InChIKeyRFBKXVCJOLOCOD-UHFFFAOYSA-N
XLogP0.45
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-2-(2-phenylacetyl)pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-2-benzylsulfanylpentanedioic acid
CID 57316148
(2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid
CID 141194460
2-amino-2-(benzylamino)pentanedioic acid
CID 19080242
calcium;hydride;2-phenylacetic acid
CID 173132712
(2R)-2,3-diamino-2-benzyl-3-oxopropanoic acid
CID 62705603
(2R)-2-amino-2-tritylpentanedioic acid
CID 176719720
5-amino-5-methyl-1-phenylhexan-2-one
CID 116571213
copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;silver
CID 50912513
(2R)-2-amino-2-(2-amino-2-oxoethyl)-3-oxo-4-pyridin-4-ylbutanoic acid
CID 135150943
2-phenylacetic acid;dihydrate
CID 168967514
tris(2-phenylacetic acid);rhodium
CID 11168112

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-phenylacetyl)pentanedioic acid?
The IUPAC name of 2-amino-2-(2-phenylacetyl)pentanedioic acid (CID 23292574) is 2-amino-2-(2-phenylacetyl)pentanedioic acid.
What is the SMILES notation for 2-amino-2-(2-phenylacetyl)pentanedioic acid?
The canonical SMILES for 2-amino-2-(2-phenylacetyl)pentanedioic acid is NC(CCC(=O)O)(C(=O)O)C(=O)Cc1ccccc1.
What is the InChIKey of 2-amino-2-(2-phenylacetyl)pentanedioic acid?
The InChIKey is RFBKXVCJOLOCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c14-13(12(18)19,7-6-11(16)17)10(15)8-9-4-2-1-3-5-9/h1-5H,6-8,14H2,(H,16,17)(H,18,19).
What are the key properties of 2-amino-2-(2-phenylacetyl)pentanedioic acid?
2-amino-2-(2-phenylacetyl)pentanedioic acid has a molecular weight of 265.26 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-phenylacetyl)pentanedioic acid is sourced from PubChem (CID 23292574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).