methyl 2-(dodecylamino)-3-methylbutanoate

C18H37NO2 — CID 63402058

IUPACmethyl 2-(dodecylamino)-3-methylbutanoate
SMILESCCCCCCCCCCCCNC(C(=O)OC)C(C)C
InChIInChI=1S/C18H37NO2/c1-5-6-7-8-9-10-11-12-13-14-15-19-17(16(2)3)18(20)21-4/h16-17,19H,5-15H2,1-4H3
InChIKeyNTHCTKRGARSSHJ-UHFFFAOYSA-N
MW299.50 g/mol
LogP4.69
Rot. Bonds14

About methyl 2-(dodecylamino)-3-methylbutanoate

methyl 2-(dodecylamino)-3-methylbutanoate (PubChem CID 63402058) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is methyl 2-(dodecylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(dodecylamino)-3-methylbutanoate
PubChem CID63402058
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Namemethyl 2-(dodecylamino)-3-methylbutanoate
SMILESCCCCCCCCCCCCNC(C(=O)OC)C(C)C
InChIInChI=1S/C18H37NO2/c1-5-6-7-8-9-10-11-12-13-14-15-19-17(16(2)3)18(20)21-4/h16-17,19H,5-15H2,1-4H3
InChIKeyNTHCTKRGARSSHJ-UHFFFAOYSA-N
XLogP4.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 54.69
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

(2S)-3-methyl-2-(tetradecylamino)butanamide
CID 54544525
methyl 2-(octylamino)propanoate
CID 60780709
3-methyl-2-(pentylamino)butanamide
CID 103914102
methyl 2-(tetradecylamino)propanoate
CID 174995791
methyl 2-methyl-3-(octylamino)butanoate
CID 115567614
carbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate
CID 123513496
ethyl 2-(heptylamino)propanoate
CID 61498650
ethyl 2-(hexylamino)propanoate
CID 13388952
methyl 3-(dodecylamino)butanoate
CID 110188383
methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate
CID 79360906
methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate
CID 163822357
methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate
CID 24755164

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dodecylamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(dodecylamino)-3-methylbutanoate (CID 63402058) is methyl 2-(dodecylamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(dodecylamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(dodecylamino)-3-methylbutanoate is CCCCCCCCCCCCNC(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-(dodecylamino)-3-methylbutanoate?
The InChIKey is NTHCTKRGARSSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2/c1-5-6-7-8-9-10-11-12-13-14-15-19-17(16(2)3)18(20)21-4/h16-17,19H,5-15H2,1-4H3.
What are the key properties of methyl 2-(dodecylamino)-3-methylbutanoate?
methyl 2-(dodecylamino)-3-methylbutanoate has a molecular weight of 299.50 g/mol, XLogP of 4.69, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dodecylamino)-3-methylbutanoate is sourced from PubChem (CID 63402058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).