2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate

C9H17NO4 — CID 163863615

IUPAC2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC[C@H](O)CO
InChIInChI=1S/C9H17NO4/c1-7(2)9(13)14-4-3-10-5-8(12)6-11/h8,10-12H,1,3-6H2,2H3/t8-/m0/s1
InChIKeyPESHEKNULIEGPI-QMMMGPOBSA-N
MW203.24 g/mol
LogP-0.95
Rot. Bonds7

About 2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate

2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 163863615) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID163863615
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC[C@H](O)CO
InChIInChI=1S/C9H17NO4/c1-7(2)9(13)14-4-3-10-5-8(12)6-11/h8,10-12H,1,3-6H2,2H3/t8-/m0/s1
InChIKeyPESHEKNULIEGPI-QMMMGPOBSA-N
XLogP-0.95
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
2-(iodoamino)ethyl 2-methylprop-2-enoate
CID 144974054
[2-hydroxy-3-(2-methylphosphanylsulfanylethylamino)propyl] 2-methylprop-2-enoate
CID 134373212
ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate
CID 103256238
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331
2-hydroxyethyl 2-methylprop-2-enoate;propane-1,1-diol
CID 174925229
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
2-[[(5S)-5-amino-6-oxohexyl]amino]ethyl 2-methylprop-2-enoate
CID 138751380
2-(2-methoxypropanoylamino)ethyl 2-methylprop-2-enoate
CID 89184726

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate (CID 163863615) is 2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC[C@H](O)CO.
What is the InChIKey of 2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is PESHEKNULIEGPI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO4/c1-7(2)9(13)14-4-3-10-5-8(12)6-11/h8,10-12H,1,3-6H2,2H3/t8-/m0/s1.
What are the key properties of 2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate?
2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 203.24 g/mol, XLogP of -0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 163863615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).