dimethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]pentanedioate

C14H25NO4 — CID 154721603

IUPACdimethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]pentanedioate
SMILESCC/C=C/[C@H](CC)N[C@@H](CCC(=O)OC)C(=O)OC
InChIInChI=1S/C14H25NO4/c1-5-7-8-11(6-2)15-12(14(17)19-4)9-10-13(16)18-3/h7-8,11-12,15H,5-6,9-10H2,1-4H3/b8-7+/t11-,12-/m0/s1
InChIKeyKNWKWZVBCNIMJN-BRQSLIGTSA-N
MW271.36 g/mol
LogP1.82
Rot. Bonds9

About dimethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]pentanedioate

dimethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]pentanedioate (PubChem CID 154721603) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]pentanedioate
PubChem CID154721603
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namedimethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]pentanedioate
SMILESCC/C=C/[C@H](CC)N[C@@H](CCC(=O)OC)C(=O)OC
InChIInChI=1S/C14H25NO4/c1-5-7-8-11(6-2)15-12(14(17)19-4)9-10-13(16)18-3/h7-8,11-12,15H,5-6,9-10H2,1-4H3/b8-7+/t11-,12-/m0/s1
InChIKeyKNWKWZVBCNIMJN-BRQSLIGTSA-N
XLogP1.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]pentanedioate (CID 154721603) is dimethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]pentanedioate is CC/C=C/[C@H](CC)N[C@@H](CCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]pentanedioate?
The InChIKey is KNWKWZVBCNIMJN-BRQSLIGTSA-N. The full InChI is InChI=1S/C14H25NO4/c1-5-7-8-11(6-2)15-12(14(17)19-4)9-10-13(16)18-3/h7-8,11-12,15H,5-6,9-10H2,1-4H3/b8-7+/t11-,12-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]pentanedioate?
dimethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]pentanedioate has a molecular weight of 271.36 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]pentanedioate is sourced from PubChem (CID 154721603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).