acetamidomethyl 2-methylbutanoate

C8H15NO3 — CID 134215885

IUPACacetamidomethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCNC(C)=O
InChIInChI=1S/C8H15NO3/c1-4-6(2)8(11)12-5-9-7(3)10/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyBSEBBXSNINCGGO-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.67
Rot. Bonds4

About acetamidomethyl 2-methylbutanoate

acetamidomethyl 2-methylbutanoate (PubChem CID 134215885) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is acetamidomethyl 2-methylbutanoate.

Molecular Properties

Compound Nameacetamidomethyl 2-methylbutanoate
PubChem CID134215885
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameacetamidomethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCNC(C)=O
InChIInChI=1S/C8H15NO3/c1-4-6(2)8(11)12-5-9-7(3)10/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyBSEBBXSNINCGGO-UHFFFAOYSA-N
XLogP0.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze acetamidomethyl 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate
CID 122533665
3-oxobutan-2-yl 2-methylbutanoate
CID 59653814
[(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate
CID 122533664
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
ethyl (2S)-3-acetamido-2-methylpropanoate
CID 15606037
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
ethane;ethyl 2-methylbutanoate
CID 144747106
propyl (2R)-2-methylbutanoate
CID 86306230
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973
methyl 2-methylbutanoate;methyl 2-methylpropanoate
CID 175395072
N-(3-methyl-2-oxopentyl)acetamide;molecular hydrogen
CID 143718494
1,5-diaminopentan-3-yl 2-methylbutanoate
CID 88947766

Frequently Asked Questions

What is the IUPAC name of acetamidomethyl 2-methylbutanoate?
The IUPAC name of acetamidomethyl 2-methylbutanoate (CID 134215885) is acetamidomethyl 2-methylbutanoate.
What is the SMILES notation for acetamidomethyl 2-methylbutanoate?
The canonical SMILES for acetamidomethyl 2-methylbutanoate is CCC(C)C(=O)OCNC(C)=O.
What is the InChIKey of acetamidomethyl 2-methylbutanoate?
The InChIKey is BSEBBXSNINCGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-6(2)8(11)12-5-9-7(3)10/h6H,4-5H2,1-3H3,(H,9,10).
What are the key properties of acetamidomethyl 2-methylbutanoate?
acetamidomethyl 2-methylbutanoate has a molecular weight of 173.21 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetamidomethyl 2-methylbutanoate is sourced from PubChem (CID 134215885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).