(2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate

C20H20Cl2FNO3 — CID 7351617

IUPAC(2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C20H20Cl2FNO3/c1-12(2)10-18(24-19(25)13-6-8-14(21)9-7-13)20(26)27-11-15-16(22)4-3-5-17(15)23/h3-9,12,18H,10-11H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyPNXUGBOISDSKTI-SFHVURJKSA-N
MW412.29 g/mol
LogP5.02
Rot. Bonds7

About (2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate

(2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate (PubChem CID 7351617) has the molecular formula C20H20Cl2FNO3 and a molecular weight of 412.29 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
PubChem CID7351617
Molecular FormulaC20H20Cl2FNO3
Molecular Weight412.29 g/mol
Exact Mass411.08
IUPAC Name(2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C20H20Cl2FNO3/c1-12(2)10-18(24-19(25)13-6-8-14(21)9-7-13)20(26)27-11-15-16(22)4-3-5-17(15)23/h3-9,12,18H,10-11H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyPNXUGBOISDSKTI-SFHVURJKSA-N
XLogP5.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate with MolForge

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Related Compounds

benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191215
(2-chloro-6-fluorophenyl)methyl 2-aminopropanoate
CID 82115903
(6-chloro-3-pyridinyl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 43049522
[(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648864
(2-acetamido-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 2128639
4-chloro-N-[(2S)-1-[(2-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 8871221
3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 55355112
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648812
[2-(methylcarbamoylamino)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351586
4-chloro-N-[(2R)-1-(3-fluoroanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 9412555
methyl (2R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 9202776

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate (CID 7351617) is (2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The InChIKey is PNXUGBOISDSKTI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20Cl2FNO3/c1-12(2)10-18(24-19(25)13-6-8-14(21)9-7-13)20(26)27-11-15-16(22)4-3-5-17(15)23/h3-9,12,18H,10-11H2,1-2H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
(2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate has a molecular weight of 412.29 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 7351617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).