2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate

C12H22N2O3 — CID 138751380

IUPAC2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNCCCC[C@H](N)C=O
InChIInChI=1S/C12H22N2O3/c1-10(2)12(16)17-8-7-14-6-4-3-5-11(13)9-15/h9,11,14H,1,3-8,13H2,2H3/t11-/m0/s1
InChIKeyRPIVPUGZVJZPOU-NSHDSACASA-N
MW242.32 g/mol
LogP0.39
Rot. Bonds10

About 2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate

2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 138751380) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID138751380
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNCCCC[C@H](N)C=O
InChIInChI=1S/C12H22N2O3/c1-10(2)12(16)17-8-7-14-6-4-3-5-11(13)9-15/h9,11,14H,1,3-8,13H2,2H3/t11-/m0/s1
InChIKeyRPIVPUGZVJZPOU-NSHDSACASA-N
XLogP0.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.39
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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Related Compounds

2-amino-6-(2-methylprop-2-enylamino)hexanal
CID 143925106
2-(propylamino)ethyl 2-methylprop-2-enoate
CID 18325626
2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 118552732
2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate
CID 163863615
2-amino-6-(2-methylprop-2-enoyloxy)hexanoic acid
CID 123260181
2-(iodoamino)ethyl 2-methylprop-2-enoate
CID 144974054
2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid
CID 158944800
N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate
CID 158486593
4-(2-chloroethoxymethylamino)butyl 2-methylprop-2-enoate
CID 20811186
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
4-amino-N-(5-amino-6-oxohexyl)-5-oxopentanamide
CID 138742930
2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
CID 14453192

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate (CID 138751380) is 2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNCCCC[C@H](N)C=O.
What is the InChIKey of 2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is RPIVPUGZVJZPOU-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N2O3/c1-10(2)12(16)17-8-7-14-6-4-3-5-11(13)9-15/h9,11,14H,1,3-8,13H2,2H3/t11-/m0/s1.
What are the key properties of 2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate?
2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 242.32 g/mol, XLogP of 0.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 138751380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).