methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate

C20H39NO4 — CID 11405648

IUPACmethyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate
SMILESCCCCCCCC[C@@H](NC(C(=O)OC)C(C)C)C(C)(C)C(=O)OC
InChIInChI=1S/C20H39NO4/c1-8-9-10-11-12-13-14-16(20(4,5)19(23)25-7)21-17(15(2)3)18(22)24-6/h15-17,21H,8-14H2,1-7H3/t16-,17?/m1/s1
InChIKeyUKLFSAFWCLRXIH-TZHYSIJRSA-N
MW357.54 g/mol
LogP4.09
Rot. Bonds13

About methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate

methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate (PubChem CID 11405648) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate
PubChem CID11405648
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Namemethyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate
SMILESCCCCCCCC[C@@H](NC(C(=O)OC)C(C)C)C(C)(C)C(=O)OC
InChIInChI=1S/C20H39NO4/c1-8-9-10-11-12-13-14-16(20(4,5)19(23)25-7)21-17(15(2)3)18(22)24-6/h15-17,21H,8-14H2,1-7H3/t16-,17?/m1/s1
InChIKeyUKLFSAFWCLRXIH-TZHYSIJRSA-N
XLogP4.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]nonanedioate
CID 3017622
Dimethyl 2-[(3-hydroxy-3-methylnonyl)amino]nonanedioate
CID 12769711
Diethyl 2-[(3-ethoxy-3-oxopropyl)amino]nonanedioate
CID 13176841
Diethyl 2-oxo-1-azacyclotetradecane-3,14-dicarboxylate
CID 19930817
Diethyl 2-[(3-cycloheptyl-3-oxopropyl)amino]nonanedioate
CID 20436798
Diethyl 2-[[3-(3,3-dimethylcyclobutyl)-3-oxopropyl]amino]nonanedioate
CID 20436807
Diethyl 2-[(4-methyl-3-oxooctyl)amino]nonanedioate
CID 20436816
Diethyl 2-[(4-methyl-3-oxopentyl)amino]nonanedioate
CID 20436818
Diethyl 2-[(3-cyclopentyl-3-oxopropyl)amino]nonanedioate
CID 20436829
Diethyl 2-[(4-cyclopentyl-3-oxobutyl)amino]nonanedioate
CID 20436832
Diethyl 2-[(5,5-dimethyl-3-oxohexyl)amino]nonanedioate
CID 20436833
Diethyl 2-[(5-methyl-3-oxohexyl)amino]nonanedioate
CID 20436837

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate?
The IUPAC name of methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate (CID 11405648) is methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate.
What is the SMILES notation for methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate?
The canonical SMILES for methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate is CCCCCCCC[C@@H](NC(C(=O)OC)C(C)C)C(C)(C)C(=O)OC.
What is the InChIKey of methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate?
The InChIKey is UKLFSAFWCLRXIH-TZHYSIJRSA-N. The full InChI is InChI=1S/C20H39NO4/c1-8-9-10-11-12-13-14-16(20(4,5)19(23)25-7)21-17(15(2)3)18(22)24-6/h15-17,21H,8-14H2,1-7H3/t16-,17?/m1/s1.
What are the key properties of methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate?
methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate has a molecular weight of 357.54 g/mol, XLogP of 4.09, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate is sourced from PubChem (CID 11405648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).