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

C17H23NO5 — CID 9018193

IUPAC[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
SMILESCC[C@H](C)[C@H](NC(=O)COC(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C17H23NO5/c1-5-12(3)15(17(21)22-4)18-14(19)10-23-16(20)13-8-6-11(2)7-9-13/h6-9,12,15H,5,10H2,1-4H3,(H,18,19)/t12-,15-/m0/s1
InChIKeyNVSMEFJNNRPPIC-WFASDCNBSA-N
MW321.37 g/mol
LogP1.86
Rot. Bonds7

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

[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate (PubChem CID 9018193) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
PubChem CID9018193
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
SMILESCC[C@H](C)[C@H](NC(=O)COC(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C17H23NO5/c1-5-12(3)15(17(21)22-4)18-14(19)10-23-16(20)13-8-6-11(2)7-9-13/h6-9,12,15H,5,10H2,1-4H3,(H,18,19)/t12-,15-/m0/s1
InChIKeyNVSMEFJNNRPPIC-WFASDCNBSA-N
XLogP1.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 18200968
[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9015974
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 18201287
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-propoxybenzoate
CID 8842588
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387151
[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
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 18201042
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201445
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491531
[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491533
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228820

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate (CID 9018193) is [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate is CC[C@H](C)[C@H](NC(=O)COC(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate?
The InChIKey is NVSMEFJNNRPPIC-WFASDCNBSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-12(3)15(17(21)22-4)18-14(19)10-23-16(20)13-8-6-11(2)7-9-13/h6-9,12,15H,5,10H2,1-4H3,(H,18,19)/t12-,15-/m0/s1.
What are the key properties of [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate?
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate has a molecular weight of 321.37 g/mol, XLogP of 1.86, 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] 4-methylbenzoate is sourced from PubChem (CID 9018193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).