methyl 6-amino-2-(but-2-enoylamino)hexanoate

C11H20N2O3 — CID 175299025

IUPACmethyl 6-amino-2-(but-2-enoylamino)hexanoate
SMILESCC=CC(=O)NC(CCCCN)C(=O)OC
InChIInChI=1S/C11H20N2O3/c1-3-6-10(14)13-9(11(15)16-2)7-4-5-8-12/h3,6,9H,4-5,7-8,12H2,1-2H3,(H,13,14)
InChIKeyWZTMHCJHWKDEFI-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.35
Rot. Bonds7

About methyl 6-amino-2-(but-2-enoylamino)hexanoate

methyl 6-amino-2-(but-2-enoylamino)hexanoate (PubChem CID 175299025) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 6-amino-2-(but-2-enoylamino)hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-2-(but-2-enoylamino)hexanoate
PubChem CID175299025
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Namemethyl 6-amino-2-(but-2-enoylamino)hexanoate
SMILESCC=CC(=O)NC(CCCCN)C(=O)OC
InChIInChI=1S/C11H20N2O3/c1-3-6-10(14)13-9(11(15)16-2)7-4-5-8-12/h3,6,9H,4-5,7-8,12H2,1-2H3,(H,13,14)
InChIKeyWZTMHCJHWKDEFI-UHFFFAOYSA-N
XLogP0.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.35
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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Related Compounds

(2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid
CID 22838750
methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate
CID 58349001
methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate
CID 56990852
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58348985
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
2-[[(E)-but-2-enoyl]amino]hexanoic acid
CID 43469928
(2S)-6-amino-2-(prop-1-enylamino)hexanoic acid
CID 141276887
dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
CID 89117111
methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate
CID 161175791

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-(but-2-enoylamino)hexanoate?
The IUPAC name of methyl 6-amino-2-(but-2-enoylamino)hexanoate (CID 175299025) is methyl 6-amino-2-(but-2-enoylamino)hexanoate.
What is the SMILES notation for methyl 6-amino-2-(but-2-enoylamino)hexanoate?
The canonical SMILES for methyl 6-amino-2-(but-2-enoylamino)hexanoate is CC=CC(=O)NC(CCCCN)C(=O)OC.
What is the InChIKey of methyl 6-amino-2-(but-2-enoylamino)hexanoate?
The InChIKey is WZTMHCJHWKDEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-3-6-10(14)13-9(11(15)16-2)7-4-5-8-12/h3,6,9H,4-5,7-8,12H2,1-2H3,(H,13,14).
What are the key properties of methyl 6-amino-2-(but-2-enoylamino)hexanoate?
methyl 6-amino-2-(but-2-enoylamino)hexanoate has a molecular weight of 228.29 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(but-2-enoylamino)hexanoate is sourced from PubChem (CID 175299025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).