phenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate

C15H15NO5 — CID 57052469

IUPACphenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)OOc1ccccc1
InChIInChI=1S/C15H15NO5/c16-12(8-10-6-7-13(17)14(18)9-10)15(19)21-20-11-4-2-1-3-5-11/h1-7,9,12,17-18H,8,16H2/t12-/m0/s1
InChIKeyPERYGCWKNLLVHO-LBPRGKRZSA-N
MW289.29 g/mol
LogP1.50
Rot. Bonds5

About phenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate

phenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate (PubChem CID 57052469) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is phenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate.

Molecular Properties

Compound Namephenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate
PubChem CID57052469
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namephenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)OOc1ccccc1
InChIInChI=1S/C15H15NO5/c16-12(8-10-6-7-13(17)14(18)9-10)15(19)21-20-11-4-2-1-3-5-11/h1-7,9,12,17-18H,8,16H2/t12-/m0/s1
InChIKeyPERYGCWKNLLVHO-LBPRGKRZSA-N
XLogP1.50
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25054341
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 175247547
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 77228618
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660

Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate?
The IUPAC name of phenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate (CID 57052469) is phenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate.
What is the SMILES notation for phenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate?
The canonical SMILES for phenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate is N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OOc1ccccc1.
What is the InChIKey of phenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate?
The InChIKey is PERYGCWKNLLVHO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15NO5/c16-12(8-10-6-7-13(17)14(18)9-10)15(19)21-20-11-4-2-1-3-5-11/h1-7,9,12,17-18H,8,16H2/t12-/m0/s1.
What are the key properties of phenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate?
phenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate has a molecular weight of 289.29 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate is sourced from PubChem (CID 57052469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).