ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane

C15H32N2O3 — CID 142989227

IUPACethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane
SMILESC.C=C(C)C(=O)NC(CCCCN)C(=O)OCC.CC
InChIInChI=1S/C12H22N2O3.C2H6.CH4/c1-4-17-12(16)10(7-5-6-8-13)14-11(15)9(2)3;1-2;/h10H,2,4-8,13H2,1,3H3,(H,14,15);1-2H3;1H4
InChIKeyKMTXEXQGCSXVBC-UHFFFAOYSA-N
MW288.43 g/mol
LogP2.40
Rot. Bonds8

About ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane

ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane (PubChem CID 142989227) has the molecular formula C15H32N2O3 and a molecular weight of 288.43 g/mol. Its IUPAC name is ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane.

Molecular Properties

Compound Nameethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane
PubChem CID142989227
Molecular FormulaC15H32N2O3
Molecular Weight288.43 g/mol
Exact Mass288.24
IUPAC Nameethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane
SMILESC.C=C(C)C(=O)NC(CCCCN)C(=O)OCC.CC
InChIInChI=1S/C12H22N2O3.C2H6.CH4/c1-4-17-12(16)10(7-5-6-8-13)14-11(15)9(2)3;1-2;/h10H,2,4-8,13H2,1,3H3,(H,14,15);1-2H3;1H4
InChIKeyKMTXEXQGCSXVBC-UHFFFAOYSA-N
XLogP2.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.40
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

N2-(2-Methylacryloyl)-L-lysine
CID 18634837
(S)-2-Amino-6-methacrylamidohexanoic acid
CID 18391586
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668750
tert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668751
tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668956
(2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164671304
(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164671306
methyl 6-acetamido-2-[[(E)-2-methyl-3-oxoprop-1-enyl]amino]hexanoate
CID 12714072
1-O-n-butyl-2-N-acetyllysine
CID 129709695
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668954
tert-butyl (2R)-2-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668957
(2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164671310

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane?
The IUPAC name of ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane (CID 142989227) is ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane.
What is the SMILES notation for ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane?
The canonical SMILES for ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane is C.C=C(C)C(=O)NC(CCCCN)C(=O)OCC.CC.
What is the InChIKey of ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane?
The InChIKey is KMTXEXQGCSXVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3.C2H6.CH4/c1-4-17-12(16)10(7-5-6-8-13)14-11(15)9(2)3;1-2;/h10H,2,4-8,13H2,1,3H3,(H,14,15);1-2H3;1H4.
What are the key properties of ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane?
ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane has a molecular weight of 288.43 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane is sourced from PubChem (CID 142989227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).