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

C14H20N2O4 — CID 104502367

IUPAC2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid
SMILESCC(CC(=O)NC(C(=O)O)C(C)O)c1ccc(N)cc1
InChIInChI=1S/C14H20N2O4/c1-8(10-3-5-11(15)6-4-10)7-12(18)16-13(9(2)17)14(19)20/h3-6,8-9,13,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyRTULVEIONAUOJD-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.71
Rot. Bonds6

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

2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid (PubChem CID 104502367) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid
PubChem CID104502367
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid
SMILESCC(CC(=O)NC(C(=O)O)C(C)O)c1ccc(N)cc1
InChIInChI=1S/C14H20N2O4/c1-8(10-3-5-11(15)6-4-10)7-12(18)16-13(9(2)17)14(19)20/h3-6,8-9,13,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyRTULVEIONAUOJD-UHFFFAOYSA-N
XLogP0.71
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.71
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

2-[3-(4-aminophenyl)butanoylamino]butanedioic acid
CID 104502890
(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid
CID 104502398
2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 104502412
(2R)-2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 107825145
(2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid
CID 104965265
3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide
CID 104502707
4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid
CID 104502854
2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988
3-(4-aminophenyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 104502196
3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide
CID 114161325
3-(4-aminophenyl)-N-octan-2-ylbutanamide
CID 104502252
N-(4-aminobutyl)-3-(4-aminophenyl)butanamide
CID 104502429

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid (CID 104502367) is 2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid is CC(CC(=O)NC(C(=O)O)C(C)O)c1ccc(N)cc1.
What is the InChIKey of 2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid?
The InChIKey is RTULVEIONAUOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-8(10-3-5-11(15)6-4-10)7-12(18)16-13(9(2)17)14(19)20/h3-6,8-9,13,17H,7,15H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid?
2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.71, 6 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]-3-hydroxybutanoic acid is sourced from PubChem (CID 104502367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).