4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one

C14H19N3O4 — CID 63606215

IUPAC4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C14H19N3O4/c1-8-13(20)16-4-5-17(8)14(21)10(15)6-9-2-3-11(18)12(19)7-9/h2-3,7-8,10,18-19H,4-6,15H2,1H3,(H,16,20)/t8?,10-/m0/s1
InChIKeyAEQCALUHSAOHIX-HTLJXXAVSA-N
MW293.32 g/mol
LogP-0.69
Rot. Bonds3

About 4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one

4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one (PubChem CID 63606215) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one
PubChem CID63606215
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C14H19N3O4/c1-8-13(20)16-4-5-17(8)14(21)10(15)6-9-2-3-11(18)12(19)7-9/h2-3,7-8,10,18-19H,4-6,15H2,1H3,(H,16,20)/t8?,10-/m0/s1
InChIKeyAEQCALUHSAOHIX-HTLJXXAVSA-N
XLogP-0.69
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one (CID 63606215) is 4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1C(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one?
The InChIKey is AEQCALUHSAOHIX-HTLJXXAVSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8-13(20)16-4-5-17(8)14(21)10(15)6-9-2-3-11(18)12(19)7-9/h2-3,7-8,10,18-19H,4-6,15H2,1H3,(H,16,20)/t8?,10-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one?
4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one has a molecular weight of 293.32 g/mol, XLogP of -0.69, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63606215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).