methyl (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate

C13H24N2O4 — CID 59883420

IUPACmethyl (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate
SMILESC/C=C/[C@H](CC(=O)OC)NC(=O)CNCCCOC
InChIInChI=1S/C13H24N2O4/c1-4-6-11(9-13(17)19-3)15-12(16)10-14-7-5-8-18-2/h4,6,11,14H,5,7-10H2,1-3H3,(H,15,16)/b6-4+/t11-/m1/s1
InChIKeyDCQXCLZYWHQYNJ-DUMNWFOQSA-N
MW272.34 g/mol
LogP0.24
Rot. Bonds10

About methyl (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate

methyl (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate (PubChem CID 59883420) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate
PubChem CID59883420
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Namemethyl (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate
SMILESC/C=C/[C@H](CC(=O)OC)NC(=O)CNCCCOC
InChIInChI=1S/C13H24N2O4/c1-4-6-11(9-13(17)19-3)15-12(16)10-14-7-5-8-18-2/h4,6,11,14H,5,7-10H2,1-3H3,(H,15,16)/b6-4+/t11-/m1/s1
InChIKeyDCQXCLZYWHQYNJ-DUMNWFOQSA-N
XLogP0.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.24
H-Bond Donors ≤ 52
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 (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate with MolForge

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Related Compounds

dimethyl (E)-2,7-diacetamidooct-4-enedioate
CID 88545044
7-O-ethyl 1-O-methyl (E)-6-amino-2-[(2-formamidoacetyl)amino]hept-3-enedioate
CID 14210842
7-ethyl 1-methyl 6-amino-2-[(N-formylglycyl)amino]-3-heptenedioate
CID 53733853
dimethyl (E,2S,7S)-2,7-diacetamidooct-4-enedioate
CID 54755201
dimethyl (Z)-2,7-diacetamidooct-4-enedioate
CID 54755202
dimethyl (Z,2S,7S)-2,7-diacetamidooct-4-enedioate
CID 54755203
Methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate
CID 58637786
Methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate
CID 58730119
Methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate
CID 58730120
methyl 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoate
CID 58747517
Methyl 3-(2-aminopent-4-enoylamino)propanoate
CID 58747518
Methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate
CID 88927886

Frequently Asked Questions

What is the IUPAC name of methyl (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate?
The IUPAC name of methyl (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate (CID 59883420) is methyl (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate.
What is the SMILES notation for methyl (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate?
The canonical SMILES for methyl (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate is C/C=C/[C@H](CC(=O)OC)NC(=O)CNCCCOC.
What is the InChIKey of methyl (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate?
The InChIKey is DCQXCLZYWHQYNJ-DUMNWFOQSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-4-6-11(9-13(17)19-3)15-12(16)10-14-7-5-8-18-2/h4,6,11,14H,5,7-10H2,1-3H3,(H,15,16)/b6-4+/t11-/m1/s1.
What are the key properties of methyl (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate?
methyl (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate has a molecular weight of 272.34 g/mol, XLogP of 0.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3S)-3-[[2-(3-methoxypropylamino)acetyl]amino]hex-4-enoate is sourced from PubChem (CID 59883420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).