dodecyl 2-amino-3-methylbutanoate

C17H35NO2 — CID 6453804

IUPACdodecyl 2-amino-3-methylbutanoate
SMILESCCCCCCCCCCCCOC(=O)C(N)C(C)C
InChIInChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-20-17(19)16(18)15(2)3/h15-16H,4-14,18H2,1-3H3
InChIKeyZPAXKQNZIUNMHH-UHFFFAOYSA-N
MW285.47 g/mol
LogP4.43
Rot. Bonds13

About dodecyl 2-amino-3-methylbutanoate

dodecyl 2-amino-3-methylbutanoate (PubChem CID 6453804) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is dodecyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Namedodecyl 2-amino-3-methylbutanoate
PubChem CID6453804
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Namedodecyl 2-amino-3-methylbutanoate
SMILESCCCCCCCCCCCCOC(=O)C(N)C(C)C
InChIInChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-20-17(19)16(18)15(2)3/h15-16H,4-14,18H2,1-3H3
InChIKeyZPAXKQNZIUNMHH-UHFFFAOYSA-N
XLogP4.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 54.43
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

pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
tetradecyl (2S,3R)-2-amino-3-methylpentanoate
CID 6451751
dodecyl (2S)-2-amino-3-methylpentanoate
CID 88628969
5-hydroxypentyl (2R)-2-amino-3-methylbutanoate
CID 87078511
heptadecyl (2S)-2-aminopropanoate
CID 122384608
heptyl 2-aminopropanoate
CID 14657662
sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride
CID 174767625
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
2-butoxyethyl (2R)-2-amino-3-methylbutanoate
CID 79009790
sodium;hexadecyl (2S)-2-aminopropanoate;hydride
CID 174388601
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-amino-3-methylbutanoate?
The IUPAC name of dodecyl 2-amino-3-methylbutanoate (CID 6453804) is dodecyl 2-amino-3-methylbutanoate.
What is the SMILES notation for dodecyl 2-amino-3-methylbutanoate?
The canonical SMILES for dodecyl 2-amino-3-methylbutanoate is CCCCCCCCCCCCOC(=O)C(N)C(C)C.
What is the InChIKey of dodecyl 2-amino-3-methylbutanoate?
The InChIKey is ZPAXKQNZIUNMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-20-17(19)16(18)15(2)3/h15-16H,4-14,18H2,1-3H3.
What are the key properties of dodecyl 2-amino-3-methylbutanoate?
dodecyl 2-amino-3-methylbutanoate has a molecular weight of 285.47 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 6453804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).