methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate

C12H23NO4 — CID 78975295

IUPACmethyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate
SMILESCCOCCCC(=O)NC(C(=O)OC)C(C)C
InChIInChI=1S/C12H23NO4/c1-5-17-8-6-7-10(14)13-11(9(2)3)12(15)16-4/h9,11H,5-8H2,1-4H3,(H,13,14)
InChIKeyNGUOZVDVKIWHMQ-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.12
Rot. Bonds8

About methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate

methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate (PubChem CID 78975295) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate
PubChem CID78975295
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namemethyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate
SMILESCCOCCCC(=O)NC(C(=O)OC)C(C)C
InChIInChI=1S/C12H23NO4/c1-5-17-8-6-7-10(14)13-11(9(2)3)12(15)16-4/h9,11H,5-8H2,1-4H3,(H,13,14)
InChIKeyNGUOZVDVKIWHMQ-UHFFFAOYSA-N
XLogP1.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate
CID 43707609
(2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid
CID 104964904
methyl 3-methyl-2-[4-(methylamino)butanoylamino]butanoate
CID 60841891
N-[(2R)-1-aminopropan-2-yl]-4-ethoxybutanamide
CID 104872961
methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
CID 54904401
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
4-ethoxy-N-(4-hydroxybutan-2-yl)butanamide
CID 81048367
N-(1-cyanoethyl)-4-ethoxybutanamide
CID 78989500
methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate
CID 43422536
4-ethoxy-N-(1-hydroxybutan-2-yl)butanamide
CID 112728067
methyl 5-ethoxy-2-methylpentanoate
CID 123669552

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate (CID 78975295) is methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate is CCOCCCC(=O)NC(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate?
The InChIKey is NGUOZVDVKIWHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-17-8-6-7-10(14)13-11(9(2)3)12(15)16-4/h9,11H,5-8H2,1-4H3,(H,13,14).
What are the key properties of methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate?
methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate has a molecular weight of 245.32 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate is sourced from PubChem (CID 78975295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).