methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate

C8H15NO3 — CID 13220319

IUPACmethyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate
SMILESCOC(=O)/C=C(\C)NC[C@H](C)O
InChIInChI=1S/C8H15NO3/c1-6(4-8(11)12-3)9-5-7(2)10/h4,7,9-10H,5H2,1-3H3/b6-4+/t7-/m0/s1
InChIKeyXTUIZNFRPCGRON-KNIZRNDPSA-N
MW173.21 g/mol
LogP0.03
Rot. Bonds4

About methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate

methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate (PubChem CID 13220319) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate
PubChem CID13220319
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Namemethyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate
SMILESCOC(=O)/C=C(\C)NC[C@H](C)O
InChIInChI=1S/C8H15NO3/c1-6(4-8(11)12-3)9-5-7(2)10/h4,7,9-10H,5H2,1-3H3/b6-4+/t7-/m0/s1
InChIKeyXTUIZNFRPCGRON-KNIZRNDPSA-N
XLogP0.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(ethylamino)but-2-enoate
CID 22895227
5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one
CID 72589795
methyl (Z)-3-(prop-2-enylamino)but-2-enoate
CID 14025142
ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate
CID 11746064
methyl (Z)-3-(cyclohexylmethylamino)but-2-enoate
CID 101371297
methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate
CID 46928823
2-bromo-N-(2-hydroxypropyl)acetamide
CID 63679537
N-[(2S)-2-hydroxypropyl]-3-oxobutanamide
CID 107856858
methyl (Z)-3-(propanoylamino)but-2-enoate
CID 121227364
methyl 3-(propanoylamino)but-2-enoate
CID 130719515
3-hydroxy-N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 156779688
methyl (Z)-3-methylpent-2-enoate
CID 12524083

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate (CID 13220319) is methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate is COC(=O)/C=C(\C)NC[C@H](C)O.
What is the InChIKey of methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate?
The InChIKey is XTUIZNFRPCGRON-KNIZRNDPSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(4-8(11)12-3)9-5-7(2)10/h4,7,9-10H,5H2,1-3H3/b6-4+/t7-/m0/s1.
What are the key properties of methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate?
methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate has a molecular weight of 173.21 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate is sourced from PubChem (CID 13220319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).