3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid

C18H21NO5 — CID 82240388

IUPAC3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)c2cc(CC(=O)O)ccc2n1C(C)C
InChIInChI=1S/C18H21NO5/c1-10(2)19-11(3)13(5-7-16(20)21)18(24)14-8-12(9-17(22)23)4-6-15(14)19/h4,6,8,10H,5,7,9H2,1-3H3,(H,20,21)(H,22,23)
InChIKeySLTSIRBISNGEEU-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.54
Rot. Bonds6

About 3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid

3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid (PubChem CID 82240388) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid
PubChem CID82240388
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)c2cc(CC(=O)O)ccc2n1C(C)C
InChIInChI=1S/C18H21NO5/c1-10(2)19-11(3)13(5-7-16(20)21)18(24)14-8-12(9-17(22)23)4-6-15(14)19/h4,6,8,10H,5,7,9H2,1-3H3,(H,20,21)(H,22,23)
InChIKeySLTSIRBISNGEEU-UHFFFAOYSA-N
XLogP2.54
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid
CID 82252626
3-(7-chloro-1,2-dimethyl-4-oxoquinolin-3-yl)propanoic acid
CID 82248917
3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid
CID 82240505
2-(3-methyl-2-propan-2-ylindazol-5-yl)acetic acid
CID 84726632
3-(2-aminoethyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944293
3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944291
2-(1-butan-2-yl-2-methyl-4-oxoquinolin-3-yl)acetic acid
CID 82247809
3-(6-bromo-1-cyclopropyl-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82252911
3-(3-aminopropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944292
3-(4-methyl-1-propan-2-ylindol-2-yl)propanoic acid
CID 117120379
3-(6-methyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoic acid
CID 82525236
2-[2-(3-chlorophenyl)-1-propan-2-ylbenzimidazol-5-yl]acetic acid
CID 82142151

Frequently Asked Questions

What is the IUPAC name of 3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid?
The IUPAC name of 3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid (CID 82240388) is 3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid?
The canonical SMILES for 3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid is Cc1c(CCC(=O)O)c(=O)c2cc(CC(=O)O)ccc2n1C(C)C.
What is the InChIKey of 3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid?
The InChIKey is SLTSIRBISNGEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-10(2)19-11(3)13(5-7-16(20)21)18(24)14-8-12(9-17(22)23)4-6-15(14)19/h4,6,8,10H,5,7,9H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid?
3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid is sourced from PubChem (CID 82240388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).