methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate

C21H33NO5 — CID 100765782

IUPACmethyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate
SMILESCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCCC)c(C(=O)OC)c1
InChIInChI=1S/C21H33NO5/c1-6-9-12-21(4,27-14-8-3)20(24)22-16-10-11-18(26-13-7-2)17(15-16)19(23)25-5/h10-11,15H,6-9,12-14H2,1-5H3,(H,22,24)/t21-/m0/s1
InChIKeyOVMFNJBIOUVQQF-NRFANRHFSA-N
MW379.50 g/mol
LogP4.58
Rot. Bonds12

About methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate

methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate (PubChem CID 100765782) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate
PubChem CID100765782
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Namemethyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate
SMILESCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCCC)c(C(=O)OC)c1
InChIInChI=1S/C21H33NO5/c1-6-9-12-21(4,27-14-8-3)20(24)22-16-10-11-18(26-13-7-2)17(15-16)19(23)25-5/h10-11,15H,6-9,12-14H2,1-5H3,(H,22,24)/t21-/m0/s1
InChIKeyOVMFNJBIOUVQQF-NRFANRHFSA-N
XLogP4.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate
CID 133205347
methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate
CID 133204105
methyl 2-methoxy-5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]benzoate
CID 100765762
methyl 5-[(2-methyl-2-propoxybutanoyl)amino]-2-propoxybenzoate
CID 133204025
ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate
CID 100766340
methyl 5-[(2-ethoxy-2-methylpentanoyl)amino]-2-propoxybenzoate
CID 133230051
methyl 2-ethoxy-5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]benzoate
CID 100760661
methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate
CID 100766289
methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate
CID 133229844
methyl 2-(2-methylpropoxy)-5-[[(2R)-2-methyl-2-propoxypentanoyl]amino]benzoate
CID 100764936
methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate
CID 100760715
methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate
CID 133230017

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate?
The IUPAC name of methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate (CID 100765782) is methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate.
What is the SMILES notation for methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate?
The canonical SMILES for methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate is CCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCCC)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate?
The InChIKey is OVMFNJBIOUVQQF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H33NO5/c1-6-9-12-21(4,27-14-8-3)20(24)22-16-10-11-18(26-13-7-2)17(15-16)19(23)25-5/h10-11,15H,6-9,12-14H2,1-5H3,(H,22,24)/t21-/m0/s1.
What are the key properties of methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate?
methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate has a molecular weight of 379.50 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate is sourced from PubChem (CID 100765782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).