[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

C17H22FNO5 — CID 9387151

IUPAC[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCC[C@H](C)C(NC(=O)COC(=O)c1ccc(C)c(F)c1)C(=O)OC
InChIInChI=1S/C17H22FNO5/c1-5-10(2)15(17(22)23-4)19-14(20)9-24-16(21)12-7-6-11(3)13(18)8-12/h6-8,10,15H,5,9H2,1-4H3,(H,19,20)/t10-,15?/m0/s1
InChIKeyBHJNLCRARDQIHF-MYHCZTBNSA-N
MW339.36 g/mol
LogP1.99
Rot. Bonds7

About [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9387151) has the molecular formula C17H22FNO5 and a molecular weight of 339.36 g/mol. Its IUPAC name is [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9387151
Molecular FormulaC17H22FNO5
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Name[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCC[C@H](C)C(NC(=O)COC(=O)c1ccc(C)c(F)c1)C(=O)OC
InChIInChI=1S/C17H22FNO5/c1-5-10(2)15(17(22)23-4)19-14(20)9-24-16(21)12-7-6-11(3)13(18)8-12/h6-8,10,15H,5,9H2,1-4H3,(H,19,20)/t10-,15?/m0/s1
InChIKeyBHJNLCRARDQIHF-MYHCZTBNSA-N
XLogP1.99
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate with MolForge

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Related Compounds

[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 18201287
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 9018193
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 18200968
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-propoxybenzoate
CID 8842588
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 18201042
[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9015974
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491531
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228820
[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491533
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201445
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] furan-3-carboxylate
CID 18102825
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 9201670

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9387151) is [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is CC[C@H](C)C(NC(=O)COC(=O)c1ccc(C)c(F)c1)C(=O)OC.
What is the InChIKey of [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is BHJNLCRARDQIHF-MYHCZTBNSA-N. The full InChI is InChI=1S/C17H22FNO5/c1-5-10(2)15(17(22)23-4)19-14(20)9-24-16(21)12-7-6-11(3)13(18)8-12/h6-8,10,15H,5,9H2,1-4H3,(H,19,20)/t10-,15?/m0/s1.
What are the key properties of [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 339.36 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9387151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).