methyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate

C17H23NO5 — CID 95272521

IUPACmethyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate
SMILESC=CCCO[C@@H](C)C(=O)NCc1ccc(OC)c(C(=O)OC)c1
InChIInChI=1S/C17H23NO5/c1-5-6-9-23-12(2)16(19)18-11-13-7-8-15(21-3)14(10-13)17(20)22-4/h5,7-8,10,12H,1,6,9,11H2,2-4H3,(H,18,19)/t12-/m0/s1
InChIKeyIHVLCDINOVJKPP-LBPRGKRZSA-N
MW321.37 g/mol
LogP2.08
Rot. Bonds9

About methyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate

methyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate (PubChem CID 95272521) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate
PubChem CID95272521
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate
SMILESC=CCCO[C@@H](C)C(=O)NCc1ccc(OC)c(C(=O)OC)c1
InChIInChI=1S/C17H23NO5/c1-5-6-9-23-12(2)16(19)18-11-13-7-8-15(21-3)14(10-13)17(20)22-4/h5,7-8,10,12H,1,6,9,11H2,2-4H3,(H,18,19)/t12-/m0/s1
InChIKeyIHVLCDINOVJKPP-LBPRGKRZSA-N
XLogP2.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

methyl 5-[(2-ethylbutanoylamino)methyl]-2-methoxybenzoate
CID 78781017
methyl 5-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]-2-methoxybenzoate
CID 51537459
methyl 2-methoxy-5-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]benzoate
CID 55770623
methyl 2-methoxy-5-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzoate;hydroiodide
CID 110981218
methyl 2-but-3-enoxy-5-methylbenzoate
CID 90317571
methyl 2-methoxy-5-[[[2-(methylamino)acetyl]amino]methyl]benzoate
CID 119726463
methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111236987
methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate
CID 146076174
N-[(3-bromo-4-methoxyphenyl)methyl]-2-phenylmethoxypropanamide
CID 60620947
methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate
CID 75618723
methyl 5-[[(4-fluorobenzoyl)amino]methyl]-2-methoxybenzoate
CID 18113005
methyl 5-[(cyclobutanecarbonylamino)methyl]-2-methoxybenzoate
CID 27817531

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate (CID 95272521) is methyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate is C=CCCO[C@@H](C)C(=O)NCc1ccc(OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate?
The InChIKey is IHVLCDINOVJKPP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-6-9-23-12(2)16(19)18-11-13-7-8-15(21-3)14(10-13)17(20)22-4/h5,7-8,10,12H,1,6,9,11H2,2-4H3,(H,18,19)/t12-/m0/s1.
What are the key properties of methyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 321.37 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 95272521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).