methyl 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate

C13H22N2O4 — CID 12714072

IUPACmethyl 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate
SMILESCOC(=O)C(CCCCNC(C)=O)N/C=C(\C)C=O
InChIInChI=1S/C13H22N2O4/c1-10(9-16)8-15-12(13(18)19-3)6-4-5-7-14-11(2)17/h8-9,12,15H,4-7H2,1-3H3,(H,14,17)/b10-8+
InChIKeyHNSJRSRXRZRZRZ-CSKARUKUSA-N
MW270.33 g/mol
LogP0.53
Rot. Bonds9

About methyl 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate

methyl 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate (PubChem CID 12714072) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate
PubChem CID12714072
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namemethyl 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate
SMILESCOC(=O)C(CCCCNC(C)=O)N/C=C(\C)C=O
InChIInChI=1S/C13H22N2O4/c1-10(9-16)8-15-12(13(18)19-3)6-4-5-7-14-11(2)17/h8-9,12,15H,4-7H2,1-3H3,(H,14,17)/b10-8+
InChIKeyHNSJRSRXRZRZRZ-CSKARUKUSA-N
XLogP0.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
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 ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate?
The IUPAC name of methyl 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate (CID 12714072) is methyl 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate.
What is the SMILES notation for methyl 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate?
The canonical SMILES for methyl 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate is COC(=O)C(CCCCNC(C)=O)N/C=C(\C)C=O.
What is the InChIKey of methyl 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate?
The InChIKey is HNSJRSRXRZRZRZ-CSKARUKUSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-10(9-16)8-15-12(13(18)19-3)6-4-5-7-14-11(2)17/h8-9,12,15H,4-7H2,1-3H3,(H,14,17)/b10-8+.
What are the key properties of methyl 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate?
methyl 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate has a molecular weight of 270.33 g/mol, XLogP of 0.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate is sourced from PubChem (CID 12714072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).