2-[(benzylamino)-phenylmethyl]propanedioic acid

C17H17NO4 — CID 19764581

IUPAC2-[(benzylamino)-phenylmethyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO4/c19-16(20)14(17(21)22)15(13-9-5-2-6-10-13)18-11-12-7-3-1-4-8-12/h1-10,14-15,18H,11H2,(H,19,20)(H,21,22)
InChIKeyMWEREIJAAVWMSJ-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.30
Rot. Bonds7

About 2-[(benzylamino)-phenylmethyl]propanedioic acid

2-[(benzylamino)-phenylmethyl]propanedioic acid (PubChem CID 19764581) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[(benzylamino)-phenylmethyl]propanedioic acid.

Molecular Properties

Compound Name2-[(benzylamino)-phenylmethyl]propanedioic acid
PubChem CID19764581
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-[(benzylamino)-phenylmethyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO4/c19-16(20)14(17(21)22)15(13-9-5-2-6-10-13)18-11-12-7-3-1-4-8-12/h1-10,14-15,18H,11H2,(H,19,20)(H,21,22)
InChIKeyMWEREIJAAVWMSJ-UHFFFAOYSA-N
XLogP2.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(benzylamino)-phenylmethyl]propanedioic 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

3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid
CID 21219515
(2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid
CID 18655941
4-[(benzylamino)-phenylmethyl]heptane-3,5-dione
CID 102397500
(2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate
CID 172680795
1-(benzylamino)-1-phenylpropan-2-ol
CID 71723704
methyl 3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 67427493
methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
CID 102070939
ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
CID 100975099
2-(benzylamino)-2-hydroxyacetic acid
CID 163519207
N-benzyl-2-ethyl-1-phenylbutan-1-amine
CID 43734682
(2R,3R)-3-(benzylamino)-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 10685271
(2R,3S)-3-(benzylamino)-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 15364761

Frequently Asked Questions

What is the IUPAC name of 2-[(benzylamino)-phenylmethyl]propanedioic acid?
The IUPAC name of 2-[(benzylamino)-phenylmethyl]propanedioic acid (CID 19764581) is 2-[(benzylamino)-phenylmethyl]propanedioic acid.
What is the SMILES notation for 2-[(benzylamino)-phenylmethyl]propanedioic acid?
The canonical SMILES for 2-[(benzylamino)-phenylmethyl]propanedioic acid is O=C(O)C(C(=O)O)C(NCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(benzylamino)-phenylmethyl]propanedioic acid?
The InChIKey is MWEREIJAAVWMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c19-16(20)14(17(21)22)15(13-9-5-2-6-10-13)18-11-12-7-3-1-4-8-12/h1-10,14-15,18H,11H2,(H,19,20)(H,21,22).
What are the key properties of 2-[(benzylamino)-phenylmethyl]propanedioic acid?
2-[(benzylamino)-phenylmethyl]propanedioic acid has a molecular weight of 299.33 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(benzylamino)-phenylmethyl]propanedioic acid is sourced from PubChem (CID 19764581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).