5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid

C15H22N2O4 — CID 177368275

IUPAC5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid
SMILESCC(=O)c1ccccc1C(C)(O)NCCCC(N)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-10(18)11-6-3-4-7-12(11)15(2,21)17-9-5-8-13(16)14(19)20/h3-4,6-7,13,17,21H,5,8-9,16H2,1-2H3,(H,19,20)
InChIKeyJQOTWIJDFBXSSC-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.84
Rot. Bonds8

About 5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid

5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid (PubChem CID 177368275) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid.

Molecular Properties

Compound Name5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid
PubChem CID177368275
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid
SMILESCC(=O)c1ccccc1C(C)(O)NCCCC(N)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-10(18)11-6-3-4-7-12(11)15(2,21)17-9-5-8-13(16)14(19)20/h3-4,6-7,13,17,21H,5,8-9,16H2,1-2H3,(H,19,20)
InChIKeyJQOTWIJDFBXSSC-UHFFFAOYSA-N
XLogP0.84
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 23208419
(2R)-2-amino-6-[(2-benzoylbenzoyl)amino]hexanoic acid
CID 67015249
6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid
CID 76799570
(2S)-2-amino-5-(3-hydroxyanilino)pentanoic acid;dihydrochloride
CID 131859895
2-amino-5-(ethylamino)pentanoic acid
CID 4868762
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid
CID 146572168
1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol
CID 177368285
(2R)-2-amino-6-oxo-6-phenylhexanoic acid
CID 106702793
2-amino-7-phenylheptanoic acid
CID 85132413
(2S)-2-amino-5-(3-aminopropanoylamino)pentanoic acid
CID 87358658
(2S)-2-amino-5-[[(1R)-1-amino-1-sulfanylpentyl]amino]pentanoic acid
CID 46942380
2-anilinoacetic acid;2,5-diaminopentanoic acid
CID 90018517

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid?
The IUPAC name of 5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid (CID 177368275) is 5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid.
What is the SMILES notation for 5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid?
The canonical SMILES for 5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid is CC(=O)c1ccccc1C(C)(O)NCCCC(N)C(=O)O.
What is the InChIKey of 5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid?
The InChIKey is JQOTWIJDFBXSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(18)11-6-3-4-7-12(11)15(2,21)17-9-5-8-13(16)14(19)20/h3-4,6-7,13,17,21H,5,8-9,16H2,1-2H3,(H,19,20).
What are the key properties of 5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid?
5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-acetylphenyl)-1-hydroxyethyl]amino]-2-aminopentanoic acid is sourced from PubChem (CID 177368275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).