2-[(2-phenylacetyl)amino]butanedioic acid

C12H13NO5 — CID 562665

IUPAC2-[(2-phenylacetyl)amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeySVFKZPQPMMZHLZ-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.27
Rot. Bonds6

About 2-[(2-phenylacetyl)amino]butanedioic acid

2-[(2-phenylacetyl)amino]butanedioic acid (PubChem CID 562665) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[(2-phenylacetyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(2-phenylacetyl)amino]butanedioic acid
PubChem CID562665
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-[(2-phenylacetyl)amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeySVFKZPQPMMZHLZ-UHFFFAOYSA-N
XLogP0.27
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenylacetyl)amino]butanedioic acid?
The IUPAC name of 2-[(2-phenylacetyl)amino]butanedioic acid (CID 562665) is 2-[(2-phenylacetyl)amino]butanedioic acid.
What is the SMILES notation for 2-[(2-phenylacetyl)amino]butanedioic acid?
The canonical SMILES for 2-[(2-phenylacetyl)amino]butanedioic acid is O=C(O)CC(NC(=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-phenylacetyl)amino]butanedioic acid?
The InChIKey is SVFKZPQPMMZHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[(2-phenylacetyl)amino]butanedioic acid?
2-[(2-phenylacetyl)amino]butanedioic acid has a molecular weight of 251.24 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenylacetyl)amino]butanedioic acid is sourced from PubChem (CID 562665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).