[2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

C24H20ClFN2O4 — CID 2364120

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESO=C(COC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1cccc(F)c1
InChIInChI=1S/C24H20ClFN2O4/c25-20-12-5-4-11-19(20)24(31)28-21(16-7-2-1-3-8-16)14-23(30)32-15-22(29)27-18-10-6-9-17(26)13-18/h1-13,21H,14-15H2,(H,27,29)(H,28,31)/t21-/m1/s1
InChIKeyNMHYNOGXALRHCR-OAQYLSRUSA-N
MW454.89 g/mol
LogP4.52
Rot. Bonds8

About [2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

[2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (PubChem CID 2364120) has the molecular formula C24H20ClFN2O4 and a molecular weight of 454.89 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
PubChem CID2364120
Molecular FormulaC24H20ClFN2O4
Molecular Weight454.89 g/mol
Exact Mass454.11
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESO=C(COC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1cccc(F)c1
InChIInChI=1S/C24H20ClFN2O4/c25-20-12-5-4-11-19(20)24(31)28-21(16-7-2-1-3-8-16)14-23(30)32-15-22(29)27-18-10-6-9-17(26)13-18/h1-13,21H,14-15H2,(H,27,29)(H,28,31)/t21-/m1/s1
InChIKeyNMHYNOGXALRHCR-OAQYLSRUSA-N
XLogP4.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2519734
[2-oxo-2-(1-phenylethylamino)ethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55306218
methyl 2-[3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]phenoxy]acetate
CID 46425036
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 92535437
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132866
[2-(3-fluoroanilino)-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 46661250
2-chloro-N-[3-(5-fluoro-2-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 46797658
3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid
CID 16771773
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3806957
cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 42967927
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132821

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (CID 2364120) is [2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is O=C(COC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is NMHYNOGXALRHCR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H20ClFN2O4/c25-20-12-5-4-11-19(20)24(31)28-21(16-7-2-1-3-8-16)14-23(30)32-15-22(29)27-18-10-6-9-17(26)13-18/h1-13,21H,14-15H2,(H,27,29)(H,28,31)/t21-/m1/s1.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
[2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 454.89 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 2364120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).