tert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate

C12H24N2O4 — CID 56807054

IUPACtert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate
SMILESCOCCCNC(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-12(2,3)18-10(15)6-8-14-11(16)13-7-5-9-17-4/h5-9H2,1-4H3,(H2,13,14,16)
InChIKeyDPPFVGPKRYBVPX-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.05
Rot. Bonds7

About tert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate

tert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate (PubChem CID 56807054) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is tert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate
PubChem CID56807054
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Nametert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate
SMILESCOCCCNC(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-12(2,3)18-10(15)6-8-14-11(16)13-7-5-9-17-4/h5-9H2,1-4H3,(H2,13,14,16)
InChIKeyDPPFVGPKRYBVPX-UHFFFAOYSA-N
XLogP1.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 tert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate?
The IUPAC name of tert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate (CID 56807054) is tert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate?
The canonical SMILES for tert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate is COCCCNC(=O)NCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate?
The InChIKey is DPPFVGPKRYBVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-12(2,3)18-10(15)6-8-14-11(16)13-7-5-9-17-4/h5-9H2,1-4H3,(H2,13,14,16).
What are the key properties of tert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate?
tert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate has a molecular weight of 260.33 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate is sourced from PubChem (CID 56807054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).