methyl 3-[acetyl(propan-2-yl)amino]propanoate

C9H17NO3 — CID 13496246

IUPACmethyl 3-[acetyl(propan-2-yl)amino]propanoate
SMILESCOC(=O)CCN(C(C)=O)C(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)10(8(3)11)6-5-9(12)13-4/h7H,5-6H2,1-4H3
InChIKeyPWHXOKKGYYDXGF-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.81
Rot. Bonds4

About methyl 3-[acetyl(propan-2-yl)amino]propanoate

methyl 3-[acetyl(propan-2-yl)amino]propanoate (PubChem CID 13496246) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 3-[acetyl(propan-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[acetyl(propan-2-yl)amino]propanoate
PubChem CID13496246
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 3-[acetyl(propan-2-yl)amino]propanoate
SMILESCOC(=O)CCN(C(C)=O)C(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)10(8(3)11)6-5-9(12)13-4/h7H,5-6H2,1-4H3
InChIKeyPWHXOKKGYYDXGF-UHFFFAOYSA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl(propan-2-yl)amino]propanoate?
The IUPAC name of methyl 3-[acetyl(propan-2-yl)amino]propanoate (CID 13496246) is methyl 3-[acetyl(propan-2-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[acetyl(propan-2-yl)amino]propanoate?
The canonical SMILES for methyl 3-[acetyl(propan-2-yl)amino]propanoate is COC(=O)CCN(C(C)=O)C(C)C.
What is the InChIKey of methyl 3-[acetyl(propan-2-yl)amino]propanoate?
The InChIKey is PWHXOKKGYYDXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)10(8(3)11)6-5-9(12)13-4/h7H,5-6H2,1-4H3.
What are the key properties of methyl 3-[acetyl(propan-2-yl)amino]propanoate?
methyl 3-[acetyl(propan-2-yl)amino]propanoate has a molecular weight of 187.24 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl(propan-2-yl)amino]propanoate is sourced from PubChem (CID 13496246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).