methyl 3-(3-methylbutanoylamino)propanoate

C9H17NO3 — CID 546227

IUPACmethyl 3-(3-methylbutanoylamino)propanoate
SMILESCOC(=O)CCNC(=O)CC(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)6-8(11)10-5-4-9(12)13-3/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyVAYBBIRAMWOFDN-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.71
Rot. Bonds5

About methyl 3-(3-methylbutanoylamino)propanoate

methyl 3-(3-methylbutanoylamino)propanoate (PubChem CID 546227) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 3-(3-methylbutanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-methylbutanoylamino)propanoate
PubChem CID546227
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 3-(3-methylbutanoylamino)propanoate
SMILESCOC(=O)CCNC(=O)CC(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)6-8(11)10-5-4-9(12)13-3/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyVAYBBIRAMWOFDN-UHFFFAOYSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylbutanoylamino)propanoate?
The IUPAC name of methyl 3-(3-methylbutanoylamino)propanoate (CID 546227) is methyl 3-(3-methylbutanoylamino)propanoate.
What is the SMILES notation for methyl 3-(3-methylbutanoylamino)propanoate?
The canonical SMILES for methyl 3-(3-methylbutanoylamino)propanoate is COC(=O)CCNC(=O)CC(C)C.
What is the InChIKey of methyl 3-(3-methylbutanoylamino)propanoate?
The InChIKey is VAYBBIRAMWOFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)6-8(11)10-5-4-9(12)13-3/h7H,4-6H2,1-3H3,(H,10,11).
What are the key properties of methyl 3-(3-methylbutanoylamino)propanoate?
methyl 3-(3-methylbutanoylamino)propanoate has a molecular weight of 187.24 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylbutanoylamino)propanoate is sourced from PubChem (CID 546227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).