methyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate

C19H32N2O7 — CID 59041184

IUPACmethyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCC[C@@H](C(=O)OC)N(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C19H32N2O7/c1-6-27-16(22)12-21(13-17(23)28-7-2)15(19(25)26-5)10-8-9-11-20-18(24)14(3)4/h15H,3,6-13H2,1-2,4-5H3,(H,20,24)/t15-/m0/s1
InChIKeyBLYIIXNFJDAJQU-HNNXBMFYSA-N
MW400.47 g/mol
LogP0.82
Rot. Bonds14

About methyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate

methyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate (PubChem CID 59041184) has the molecular formula C19H32N2O7 and a molecular weight of 400.47 g/mol. Its IUPAC name is methyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate
PubChem CID59041184
Molecular FormulaC19H32N2O7
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC Namemethyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCC[C@@H](C(=O)OC)N(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C19H32N2O7/c1-6-27-16(22)12-21(13-17(23)28-7-2)15(19(25)26-5)10-8-9-11-20-18(24)14(3)4/h15H,3,6-13H2,1-2,4-5H3,(H,20,24)/t15-/m0/s1
InChIKeyBLYIIXNFJDAJQU-HNNXBMFYSA-N
XLogP0.82
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate
CID 52943832
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
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
2-(2-Methylprop-2-enoylamino)ethyl 2,7-diaminoheptanoate
CID 17841510
N-(5-methacryloylamino-1-carboxypentyl)imino Diacetic Acid
CID 18388512

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate?
The IUPAC name of methyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate (CID 59041184) is methyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate.
What is the SMILES notation for methyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate?
The canonical SMILES for methyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate is C=C(C)C(=O)NCCCC[C@@H](C(=O)OC)N(CC(=O)OCC)CC(=O)OCC.
What is the InChIKey of methyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate?
The InChIKey is BLYIIXNFJDAJQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H32N2O7/c1-6-27-16(22)12-21(13-17(23)28-7-2)15(19(25)26-5)10-8-9-11-20-18(24)14(3)4/h15H,3,6-13H2,1-2,4-5H3,(H,20,24)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate?
methyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate has a molecular weight of 400.47 g/mol, XLogP of 0.82, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate is sourced from PubChem (CID 59041184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).