methyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate

C12H23NO4 — CID 66233558

IUPACmethyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate
SMILESCOC(=O)C(COCCC(C)(C)C)NC(C)=O
InChIInChI=1S/C12H23NO4/c1-9(14)13-10(11(15)16-5)8-17-7-6-12(2,3)4/h10H,6-8H2,1-5H3,(H,13,14)
InChIKeyIIMDVBHUQZYZMA-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.12
Rot. Bonds6

About methyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate

methyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate (PubChem CID 66233558) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate
PubChem CID66233558
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namemethyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate
SMILESCOC(=O)C(COCCC(C)(C)C)NC(C)=O
InChIInChI=1S/C12H23NO4/c1-9(14)13-10(11(15)16-5)8-17-7-6-12(2,3)4/h10H,6-8H2,1-5H3,(H,13,14)
InChIKeyIIMDVBHUQZYZMA-UHFFFAOYSA-N
XLogP1.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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 2-acetamido-3-[2-(2-methylpropoxy)ethoxy]propanoate
CID 106446620
methyl (2R)-2-acetamido-3-(2-azidoethoxy)propanoate
CID 44542973
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243
methyl 2-acetamido-3-prop-2-ynoxypropanoate
CID 75046402
methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate
CID 44542821
methyl 2-acetamido-3-(2,2-dimethylpropylamino)propanoate
CID 103242854
methyl 2-acetamido-3-(cyclopropylmethoxy)propanoate
CID 65443972
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl (2S)-2-acetamidobutanoate
CID 11084154
methyl (2R)-3-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124706060
methyl (2R)-2-acetamido-3-sulfamoylpropanoate
CID 21117273

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate?
The IUPAC name of methyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate (CID 66233558) is methyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate is COC(=O)C(COCCC(C)(C)C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate?
The InChIKey is IIMDVBHUQZYZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-9(14)13-10(11(15)16-5)8-17-7-6-12(2,3)4/h10H,6-8H2,1-5H3,(H,13,14).
What are the key properties of methyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate?
methyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate has a molecular weight of 245.32 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(3,3-dimethylbutoxy)propanoate is sourced from PubChem (CID 66233558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).