3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one

C19H18N2O4 — CID 54747504

IUPAC3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)C[C@H](N)c2ccccc2O)c(O)c2ccccc21
InChIInChI=1S/C19H18N2O4/c1-21-14-8-4-2-7-12(14)18(24)17(19(21)25)16(23)10-13(20)11-6-3-5-9-15(11)22/h2-9,13,22,24H,10,20H2,1H3/t13-/m0/s1
InChIKeyVQFSVOQFPYIEPP-ZDUSSCGKSA-N
MW338.36 g/mol
LogP2.22
Rot. Bonds4

About 3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one

3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 54747504) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
PubChem CID54747504
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)C[C@H](N)c2ccccc2O)c(O)c2ccccc21
InChIInChI=1S/C19H18N2O4/c1-21-14-8-4-2-7-12(14)18(24)17(19(21)25)16(23)10-13(20)11-6-3-5-9-15(11)22/h2-9,13,22,24H,10,20H2,1H3/t13-/m0/s1
InChIKeyVQFSVOQFPYIEPP-ZDUSSCGKSA-N
XLogP2.22
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(3S)-3-amino-3-(4-chlorophenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747502
4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one
CID 54697106
3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54693968
3-acetyl-4-hydroxy-1-methylquinolin-2-one
CID 54697138
3-ethanehydrazonoyl-4-hydroxy-1-methylquinolin-2-one
CID 135454306
4-acetyl-3-hydroxy-1-methylquinolin-2-one
CID 134987022
4-hydroxy-1-methyl-3-(3-morpholin-4-ylpropanoyl)quinolin-2-one
CID 163183627
3-[N-[(2R)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one
CID 136774511
3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one
CID 136774510
3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54693977
4-hydroxy-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylquinolin-2-one
CID 136914834
4-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)-1-methylquinolin-2-one
CID 135419029

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one (CID 54747504) is 3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one is Cn1c(=O)c(C(=O)C[C@H](N)c2ccccc2O)c(O)c2ccccc21.
What is the InChIKey of 3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is VQFSVOQFPYIEPP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-21-14-8-4-2-7-12(14)18(24)17(19(21)25)16(23)10-13(20)11-6-3-5-9-15(11)22/h2-9,13,22,24H,10,20H2,1H3/t13-/m0/s1.
What are the key properties of 3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 338.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 54747504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).