2-[3-(4-aminophenyl)butanoylamino]butanedioic acid

C14H18N2O5 — CID 104502890

IUPAC2-[3-(4-aminophenyl)butanoylamino]butanedioic acid
SMILESCC(CC(=O)NC(CC(=O)O)C(=O)O)c1ccc(N)cc1
InChIInChI=1S/C14H18N2O5/c1-8(9-2-4-10(15)5-3-9)6-12(17)16-11(14(20)21)7-13(18)19/h2-5,8,11H,6-7,15H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyVEBBQYMGHLNYIV-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.81
Rot. Bonds7

About 2-[3-(4-aminophenyl)butanoylamino]butanedioic acid

2-[3-(4-aminophenyl)butanoylamino]butanedioic acid (PubChem CID 104502890) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[3-(4-aminophenyl)butanoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[3-(4-aminophenyl)butanoylamino]butanedioic acid
PubChem CID104502890
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[3-(4-aminophenyl)butanoylamino]butanedioic acid
SMILESCC(CC(=O)NC(CC(=O)O)C(=O)O)c1ccc(N)cc1
InChIInChI=1S/C14H18N2O5/c1-8(9-2-4-10(15)5-3-9)6-12(17)16-11(14(20)21)7-13(18)19/h2-5,8,11H,6-7,15H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyVEBBQYMGHLNYIV-UHFFFAOYSA-N
XLogP0.81
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid
CID 104502398
(2R)-2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 107825145
2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 104502412
2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid
CID 104502367
4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid
CID 104502854
3-(4-aminophenyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 104502196
3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide
CID 104502707
3-(4-aminophenyl)-N-octan-2-ylbutanamide
CID 104502252
3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide
CID 114161325
3-(4-aminophenyl)-N-(3-methylbut-2-enyl)butanamide
CID 106186853
N-(4-aminobutyl)-3-(4-aminophenyl)butanamide
CID 104502429
3-(4-aminophenyl)-N-[(1R)-1-cyclohexylethyl]butanamide
CID 104502868

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenyl)butanoylamino]butanedioic acid?
The IUPAC name of 2-[3-(4-aminophenyl)butanoylamino]butanedioic acid (CID 104502890) is 2-[3-(4-aminophenyl)butanoylamino]butanedioic acid.
What is the SMILES notation for 2-[3-(4-aminophenyl)butanoylamino]butanedioic acid?
The canonical SMILES for 2-[3-(4-aminophenyl)butanoylamino]butanedioic acid is CC(CC(=O)NC(CC(=O)O)C(=O)O)c1ccc(N)cc1.
What is the InChIKey of 2-[3-(4-aminophenyl)butanoylamino]butanedioic acid?
The InChIKey is VEBBQYMGHLNYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8(9-2-4-10(15)5-3-9)6-12(17)16-11(14(20)21)7-13(18)19/h2-5,8,11H,6-7,15H2,1H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[3-(4-aminophenyl)butanoylamino]butanedioic acid?
2-[3-(4-aminophenyl)butanoylamino]butanedioic acid has a molecular weight of 294.31 g/mol, XLogP of 0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminophenyl)butanoylamino]butanedioic acid is sourced from PubChem (CID 104502890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).