3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid

C23H21ClFN3O6 — CID 10323263

IUPAC3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC[C@@H](C(=O)NC(CC(=O)O)C(=O)CF)n1cnc2ccc(Oc3ccccc3Cl)cc2c1=O
InChIInChI=1S/C23H21ClFN3O6/c1-2-18(22(32)27-17(10-21(30)31)19(29)11-25)28-12-26-16-8-7-13(9-14(16)23(28)33)34-20-6-4-3-5-15(20)24/h3-9,12,17-18H,2,10-11H2,1H3,(H,27,32)(H,30,31)/t17?,18-/m0/s1
InChIKeyXVEDOWPSGDHFQC-ZVAWYAOSSA-N
MW489.89 g/mol
LogP3.29
Rot. Bonds10

About 3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 10323263) has the molecular formula C23H21ClFN3O6 and a molecular weight of 489.89 g/mol. Its IUPAC name is 3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID10323263
Molecular FormulaC23H21ClFN3O6
Molecular Weight489.89 g/mol
Exact Mass489.11
IUPAC Name3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC[C@@H](C(=O)NC(CC(=O)O)C(=O)CF)n1cnc2ccc(Oc3ccccc3Cl)cc2c1=O
InChIInChI=1S/C23H21ClFN3O6/c1-2-18(22(32)27-17(10-21(30)31)19(29)11-25)28-12-26-16-8-7-13(9-14(16)23(28)33)34-20-6-4-3-5-15(20)24/h3-9,12,17-18H,2,10-11H2,1H3,(H,27,32)(H,30,31)/t17?,18-/m0/s1
InChIKeyXVEDOWPSGDHFQC-ZVAWYAOSSA-N
XLogP3.29
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.89
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid with MolForge

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Related Compounds

4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid
CID 66593990
(3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid
CID 10255052
3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid
CID 72958408
(2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide
CID 142847410
(2R)-N-(3,4-dichlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7596180
5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid
CID 135830884
(3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 87064395
propyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate
CID 85089024
(2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7633398
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxoquinazolin-3-yl)butanamide
CID 4905863
(2R)-N-(2,4-difluorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7631288
6-(2-chlorophenoxy)quinoline-4-carboxylic acid
CID 102941682

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 10323263) is 3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid is CC[C@@H](C(=O)NC(CC(=O)O)C(=O)CF)n1cnc2ccc(Oc3ccccc3Cl)cc2c1=O.
What is the InChIKey of 3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is XVEDOWPSGDHFQC-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H21ClFN3O6/c1-2-18(22(32)27-17(10-21(30)31)19(29)11-25)28-12-26-16-8-7-13(9-14(16)23(28)33)34-20-6-4-3-5-15(20)24/h3-9,12,17-18H,2,10-11H2,1H3,(H,27,32)(H,30,31)/t17?,18-/m0/s1.
What are the key properties of 3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 489.89 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 10323263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).