methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate

C18H37NO2 — CID 24755164

IUPACmethyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate
SMILESCCCCCCCCC(N[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C18H37NO2/c1-7-8-9-10-11-12-13-16(14(2)3)19-17(15(4)5)18(20)21-6/h14-17,19H,7-13H2,1-6H3/t16?,17-/m0/s1
InChIKeyFBSXRNUWZBMXEG-DJNXLDHESA-N
MW299.50 g/mol
LogP4.55
Rot. Bonds12

About methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate

methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate (PubChem CID 24755164) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate
PubChem CID24755164
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Namemethyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate
SMILESCCCCCCCCC(N[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C18H37NO2/c1-7-8-9-10-11-12-13-16(14(2)3)19-17(15(4)5)18(20)21-6/h14-17,19H,7-13H2,1-6H3/t16?,17-/m0/s1
InChIKeyFBSXRNUWZBMXEG-DJNXLDHESA-N
XLogP4.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-propan-2-yltetradecanoate
CID 118450856
methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate
CID 11405648
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-(dodecylamino)-3-methylbutanoate
CID 63402058
methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate
CID 2002461
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2S)-2-methylnonanoate
CID 12525304
methyl 2-undecyltridecanoate
CID 176610383
dimethyl 2-dodecylpropanedioate
CID 158514957
methyl 2-acetyloctadecanoate
CID 88766742
methyl (2S)-2-aminotridecanoate
CID 88583666

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate (CID 24755164) is methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate is CCCCCCCCC(N[C@H](C(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate?
The InChIKey is FBSXRNUWZBMXEG-DJNXLDHESA-N. The full InChI is InChI=1S/C18H37NO2/c1-7-8-9-10-11-12-13-16(14(2)3)19-17(15(4)5)18(20)21-6/h14-17,19H,7-13H2,1-6H3/t16?,17-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate?
methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate has a molecular weight of 299.50 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate is sourced from PubChem (CID 24755164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).