[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate

C17H25NO3 — CID 8575763

IUPAC[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)CCC(C)C)c1
InChIInChI=1S/C17H25NO3/c1-11(2)6-9-16(19)21-14(5)17(20)18-15-10-12(3)7-8-13(15)4/h7-8,10-11,14H,6,9H2,1-5H3,(H,18,20)/t14-/m0/s1
InChIKeyUCYQDPGXKZGLDJ-AWEZNQCLSA-N
MW291.39 g/mol
LogP3.61
Rot. Bonds6

About [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate (PubChem CID 8575763) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
PubChem CID8575763
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)CCC(C)C)c1
InChIInChI=1S/C17H25NO3/c1-11(2)6-9-16(19)21-14(5)17(20)18-15-10-12(3)7-8-13(15)4/h7-8,10-11,14H,6,9H2,1-5H3,(H,18,20)/t14-/m0/s1
InChIKeyUCYQDPGXKZGLDJ-AWEZNQCLSA-N
XLogP3.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847973
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
CID 9384094
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
CID 46619102
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310634
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848170
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617225
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063158
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495589
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate
CID 55423633
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999472
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267830
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308330

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate?
The IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate (CID 8575763) is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate?
The canonical SMILES for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate is Cc1ccc(C)c(NC(=O)[C@H](C)OC(=O)CCC(C)C)c1.
What is the InChIKey of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate?
The InChIKey is UCYQDPGXKZGLDJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11(2)6-9-16(19)21-14(5)17(20)18-15-10-12(3)7-8-13(15)4/h7-8,10-11,14H,6,9H2,1-5H3,(H,18,20)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate?
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate has a molecular weight of 291.39 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate is sourced from PubChem (CID 8575763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).