methyl 2-(butylcarbamoylamino)propanoate

C9H18N2O3 — CID 3933071

IUPACmethyl 2-(butylcarbamoylamino)propanoate
SMILESCCCCNC(=O)NC(C)C(=O)OC
InChIInChI=1S/C9H18N2O3/c1-4-5-6-10-9(13)11-7(2)8(12)14-3/h7H,4-6H2,1-3H3,(H2,10,11,13)
InChIKeyFZRTVVOMAKKEQQ-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.65
Rot. Bonds5

About methyl 2-(butylcarbamoylamino)propanoate

methyl 2-(butylcarbamoylamino)propanoate (PubChem CID 3933071) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 2-(butylcarbamoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(butylcarbamoylamino)propanoate
PubChem CID3933071
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Namemethyl 2-(butylcarbamoylamino)propanoate
SMILESCCCCNC(=O)NC(C)C(=O)OC
InChIInChI=1S/C9H18N2O3/c1-4-5-6-10-9(13)11-7(2)8(12)14-3/h7H,4-6H2,1-3H3,(H2,10,11,13)
InChIKeyFZRTVVOMAKKEQQ-UHFFFAOYSA-N
XLogP0.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(butylcarbamoylamino)propanoate?
The IUPAC name of methyl 2-(butylcarbamoylamino)propanoate (CID 3933071) is methyl 2-(butylcarbamoylamino)propanoate.
What is the SMILES notation for methyl 2-(butylcarbamoylamino)propanoate?
The canonical SMILES for methyl 2-(butylcarbamoylamino)propanoate is CCCCNC(=O)NC(C)C(=O)OC.
What is the InChIKey of methyl 2-(butylcarbamoylamino)propanoate?
The InChIKey is FZRTVVOMAKKEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-4-5-6-10-9(13)11-7(2)8(12)14-3/h7H,4-6H2,1-3H3,(H2,10,11,13).
What are the key properties of methyl 2-(butylcarbamoylamino)propanoate?
methyl 2-(butylcarbamoylamino)propanoate has a molecular weight of 202.25 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butylcarbamoylamino)propanoate is sourced from PubChem (CID 3933071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).