methyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate

C13H22N2O4 — CID 134339626

IUPACmethyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate
SMILESC=CC(=O)NC(C)(C)C(=O)NCCCCC(=O)OC
InChIInChI=1S/C13H22N2O4/c1-5-10(16)15-13(2,3)12(18)14-9-7-6-8-11(17)19-4/h5H,1,6-9H2,2-4H3,(H,14,18)(H,15,16)
InChIKeyHXHDGOPYBGPZLH-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.53
Rot. Bonds8

About methyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate

methyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate (PubChem CID 134339626) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate
PubChem CID134339626
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namemethyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate
SMILESC=CC(=O)NC(C)(C)C(=O)NCCCCC(=O)OC
InChIInChI=1S/C13H22N2O4/c1-5-10(16)15-13(2,3)12(18)14-9-7-6-8-11(17)19-4/h5H,1,6-9H2,2-4H3,(H,14,18)(H,15,16)
InChIKeyHXHDGOPYBGPZLH-UHFFFAOYSA-N
XLogP0.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate (CID 134339626) is methyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate is C=CC(=O)NC(C)(C)C(=O)NCCCCC(=O)OC.
What is the InChIKey of methyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate?
The InChIKey is HXHDGOPYBGPZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-5-10(16)15-13(2,3)12(18)14-9-7-6-8-11(17)19-4/h5H,1,6-9H2,2-4H3,(H,14,18)(H,15,16).
What are the key properties of methyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate?
methyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate has a molecular weight of 270.33 g/mol, XLogP of 0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate is sourced from PubChem (CID 134339626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).