ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate

C12H25NO4 — CID 106666825

IUPACethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate
SMILESCCOC(=O)C(N)CCOCCC(C)(C)OC
InChIInChI=1S/C12H25NO4/c1-5-17-11(14)10(13)6-8-16-9-7-12(2,3)15-4/h10H,5-9,13H2,1-4H3
InChIKeyCIHNDHAFAXALAL-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.10
Rot. Bonds9

About ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate

ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate (PubChem CID 106666825) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate
PubChem CID106666825
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Nameethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate
SMILESCCOC(=O)C(N)CCOCCC(C)(C)OC
InChIInChI=1S/C12H25NO4/c1-5-17-11(14)10(13)6-8-16-9-7-12(2,3)15-4/h10H,5-9,13H2,1-4H3
InChIKeyCIHNDHAFAXALAL-UHFFFAOYSA-N
XLogP1.10
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.10
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

ethyl (2S)-2-amino-4-ethoxybutanoate
CID 22839428
ethyl 2-amino-4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 104563527
ethyl 2-amino-4-(2-propan-2-yloxyethoxy)butanoate
CID 63038922
(3-methoxy-3-methylbutyl) (2R)-2-amino-4-methylsulfanylbutanoate
CID 106666200
methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate
CID 106666689
ethyl 5-methoxy-2,5-dimethylhexanoate
CID 154290351
ethyl 2-fluoro-2-(3-methoxy-3-methylbutoxy)acetate
CID 106664712
ethyl 6-methoxy-2,6-dimethylheptanoate
CID 118230502
ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431
ethyl 2-(cyclopropylamino)-3-(3-methoxy-3-methylbutoxy)propanoate
CID 106666692
4-(3-methoxy-3-methylbutoxy)butan-2-one
CID 58421309
ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride
CID 154727174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate?
The IUPAC name of ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate (CID 106666825) is ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate.
What is the SMILES notation for ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate?
The canonical SMILES for ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate is CCOC(=O)C(N)CCOCCC(C)(C)OC.
What is the InChIKey of ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate?
The InChIKey is CIHNDHAFAXALAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4/c1-5-17-11(14)10(13)6-8-16-9-7-12(2,3)15-4/h10H,5-9,13H2,1-4H3.
What are the key properties of ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate?
ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate has a molecular weight of 247.33 g/mol, XLogP of 1.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate is sourced from PubChem (CID 106666825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).