4-(4-acetamidophenyl)-3-aminobutanoic acid

C12H16N2O3 — CID 82350791

IUPAC4-(4-acetamidophenyl)-3-aminobutanoic acid
SMILESCC(=O)Nc1ccc(CC(N)CC(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-8(15)14-11-4-2-9(3-5-11)6-10(13)7-12(16)17/h2-5,10H,6-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyDPJTZCRWIRCCKJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.99
Rot. Bonds5

About 4-(4-acetamidophenyl)-3-aminobutanoic acid

4-(4-acetamidophenyl)-3-aminobutanoic acid (PubChem CID 82350791) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(4-acetamidophenyl)-3-aminobutanoic acid.

Molecular Properties

Compound Name4-(4-acetamidophenyl)-3-aminobutanoic acid
PubChem CID82350791
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-(4-acetamidophenyl)-3-aminobutanoic acid
SMILESCC(=O)Nc1ccc(CC(N)CC(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-8(15)14-11-4-2-9(3-5-11)6-10(13)7-12(16)17/h2-5,10H,6-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyDPJTZCRWIRCCKJ-UHFFFAOYSA-N
XLogP0.99
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(2S)-2-amino-3-fluoropropyl]phenyl]acetamide
CID 71050354
4-(4-acetamidophenyl)-3-bromobutanoic acid
CID 82351983
4-(4-acetamidophenyl)-3-(ethylamino)butanoic acid
CID 82350787
N-[4-(2-amino-2-phenylethyl)phenyl]acetamide
CID 62719671
3-amino-4-(4-methylsulfanylphenyl)butanoic acid
CID 82473469
(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
CID 96664934
3,3-bis(4-acetamidophenyl)propanoic acid
CID 20632812
3-amino-4-(4-boronophenyl)butanoic acid
CID 101099851
[4-[(2S)-2-amino-3-oxobutyl]phenyl]carbamic acid;uranium
CID 157140877
propan-2-yl (2S)-3-(4-acetamidophenyl)-2-aminopropanoate;hydrochloride
CID 170693109
4-(4-acetamidophenyl)-3-(2-methoxyethylamino)butanoic acid
CID 82350789
(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid
CID 95997401

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenyl)-3-aminobutanoic acid?
The IUPAC name of 4-(4-acetamidophenyl)-3-aminobutanoic acid (CID 82350791) is 4-(4-acetamidophenyl)-3-aminobutanoic acid.
What is the SMILES notation for 4-(4-acetamidophenyl)-3-aminobutanoic acid?
The canonical SMILES for 4-(4-acetamidophenyl)-3-aminobutanoic acid is CC(=O)Nc1ccc(CC(N)CC(=O)O)cc1.
What is the InChIKey of 4-(4-acetamidophenyl)-3-aminobutanoic acid?
The InChIKey is DPJTZCRWIRCCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(15)14-11-4-2-9(3-5-11)6-10(13)7-12(16)17/h2-5,10H,6-7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-(4-acetamidophenyl)-3-aminobutanoic acid?
4-(4-acetamidophenyl)-3-aminobutanoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenyl)-3-aminobutanoic acid is sourced from PubChem (CID 82350791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).