2-(2-phenylethylamino)butanedioic acid

C12H15NO4 — CID 22165

IUPAC2-(2-phenylethylamino)butanedioic acid
SMILESO=C(O)CC(NCCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c14-11(15)8-10(12(16)17)13-7-6-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)(H,16,17)
InChIKeyMUCWEAHFBIHWCX-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.75
Rot. Bonds7

About 2-(2-phenylethylamino)butanedioic acid

2-(2-phenylethylamino)butanedioic acid (PubChem CID 22165) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-(2-phenylethylamino)butanedioic acid.

Molecular Properties

Compound Name2-(2-phenylethylamino)butanedioic acid
PubChem CID22165
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-(2-phenylethylamino)butanedioic acid
SMILESO=C(O)CC(NCCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c14-11(15)8-10(12(16)17)13-7-6-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)(H,16,17)
InChIKeyMUCWEAHFBIHWCX-UHFFFAOYSA-N
XLogP0.75
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(2-phenylethylamino)butanedioic 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

Phe-Asp
CID 6992643
N-(Phenylmethyl)aspartic acid
CID 21714
N-Methylphenylalanine
CID 6951135
N-Phenylacetylaspartic acid
CID 562665
2-(Methylamino)-3-phenylpropanoic acid
CID 4657542
Phe-Asn
CID 10468817
2-(Phenethylamino)acetic acid
CID 242245
(2S)-2-(ethylamino)-3-phenylpropanoic acid
CID 10566639
Amphetamine Aspartate
CID 9801310
N-Methylphenylalanine, D-
CID 6427037
Leu-Phe-Asp
CID 71464636
3-(Benzylamino)-4-isopropoxy-4-oxobutanoic acid
CID 661704

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylamino)butanedioic acid?
The IUPAC name of 2-(2-phenylethylamino)butanedioic acid (CID 22165) is 2-(2-phenylethylamino)butanedioic acid.
What is the SMILES notation for 2-(2-phenylethylamino)butanedioic acid?
The canonical SMILES for 2-(2-phenylethylamino)butanedioic acid is O=C(O)CC(NCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-phenylethylamino)butanedioic acid?
The InChIKey is MUCWEAHFBIHWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-11(15)8-10(12(16)17)13-7-6-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)(H,16,17).
What are the key properties of 2-(2-phenylethylamino)butanedioic acid?
2-(2-phenylethylamino)butanedioic acid has a molecular weight of 237.25 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylamino)butanedioic acid is sourced from PubChem (CID 22165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).