(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid

C26H20ClFN2O4 — CID 58915100

IUPAC(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid
SMILESCn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)cc2ccccc21
InChIInChI=1S/C26H20ClFN2O4/c1-30-22-8-3-2-5-17(22)14-18(25(30)32)16-11-9-15(10-12-16)13-21(26(33)34)29-24(31)23-19(27)6-4-7-20(23)28/h2-12,14,21H,13H2,1H3,(H,29,31)(H,33,34)/t21-/m0/s1
InChIKeyMLFHWKGTIVVUQH-NRFANRHFSA-N
MW478.91 g/mol
LogP4.42
Rot. Bonds6

About (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid (PubChem CID 58915100) has the molecular formula C26H20ClFN2O4 and a molecular weight of 478.91 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid
PubChem CID58915100
Molecular FormulaC26H20ClFN2O4
Molecular Weight478.91 g/mol
Exact Mass478.11
IUPAC Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid
SMILESCn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)cc2ccccc21
InChIInChI=1S/C26H20ClFN2O4/c1-30-22-8-3-2-5-17(22)14-18(25(30)32)16-11-9-15(10-12-16)13-21(26(33)34)29-24(31)23-19(27)6-4-7-20(23)28/h2-12,14,21H,13H2,1H3,(H,29,31)(H,33,34)/t21-/m0/s1
InChIKeyMLFHWKGTIVVUQH-NRFANRHFSA-N
XLogP4.42
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
CID 69200433
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
CID 164588569
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxobenzo[g]quinazolin-3-yl)phenyl]propanoic acid
CID 59679406
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate
CID 146630348
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
CID 22382039
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid
CID 54277081
(2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid
CID 164588606
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
CID 42255188
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
CID 164588572
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
CID 174152858
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid (CID 58915100) is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid is Cn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)cc2ccccc21.
What is the InChIKey of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid?
The InChIKey is MLFHWKGTIVVUQH-NRFANRHFSA-N. The full InChI is InChI=1S/C26H20ClFN2O4/c1-30-22-8-3-2-5-17(22)14-18(25(30)32)16-11-9-15(10-12-16)13-21(26(33)34)29-24(31)23-19(27)6-4-7-20(23)28/h2-12,14,21H,13H2,1H3,(H,29,31)(H,33,34)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid?
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid has a molecular weight of 478.91 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 58915100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).