4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid

C12H16N2O3 — CID 61161871

IUPAC4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
SMILESNCC(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O3/c13-8-11(15)14-10(6-7-12(16)17)9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)(H,16,17)
InChIKeyUBQAWKYIJOWRGD-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.67
Rot. Bonds6

About 4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid

4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid (PubChem CID 61161871) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
PubChem CID61161871
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
SMILESNCC(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O3/c13-8-11(15)14-10(6-7-12(16)17)9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)(H,16,17)
InChIKeyUBQAWKYIJOWRGD-UHFFFAOYSA-N
XLogP0.67
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 119201158
4-[(2-ethoxyacetyl)amino]-4-phenylbutanoic acid
CID 60825345
4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid
CID 119201409
4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid
CID 62273317
4-[[5-(ethylamino)-5-oxopentanoyl]amino]-4-phenylbutanoic acid
CID 119201300
4-(3-ethoxypropanoylamino)-4-phenylbutanoic acid
CID 62589345
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
(2S)-4-[(2-aminoacetyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 70497054
4-[3-(4-fluorophenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201110
4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193
4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-phenylbutanoic acid
CID 119201254
4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid
CID 119200943

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid?
The IUPAC name of 4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid (CID 61161871) is 4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid is NCC(=O)NC(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid?
The InChIKey is UBQAWKYIJOWRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c13-8-11(15)14-10(6-7-12(16)17)9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)(H,16,17).
What are the key properties of 4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid?
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 61161871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).