[(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate

C26H49NO3 — CID 11316191

IUPAC[(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate
SMILESCCCCCCCCCCCCCCCCC/C=C(\C)C(=O)N[C@@H](C)COC(C)=O
InChIInChI=1S/C26H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(2)26(29)27-24(3)22-30-25(4)28/h21,24H,5-20,22H2,1-4H3,(H,27,29)/b23-21+/t24-/m0/s1
InChIKeyBWYMSFLJEASKMU-SECBRAMXSA-N
MW423.68 g/mol
LogP7.26
Rot. Bonds20

About [(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate

[(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate (PubChem CID 11316191) has the molecular formula C26H49NO3 and a molecular weight of 423.68 g/mol. Its IUPAC name is [(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate
PubChem CID11316191
Molecular FormulaC26H49NO3
Molecular Weight423.68 g/mol
Exact Mass423.37
IUPAC Name[(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate
SMILESCCCCCCCCCCCCCCCCC/C=C(\C)C(=O)N[C@@H](C)COC(C)=O
InChIInChI=1S/C26H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(2)26(29)27-24(3)22-30-25(4)28/h21,24H,5-20,22H2,1-4H3,(H,27,29)/b23-21+/t24-/m0/s1
InChIKeyBWYMSFLJEASKMU-SECBRAMXSA-N
XLogP7.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.68
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate?
The IUPAC name of [(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate (CID 11316191) is [(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate.
What is the SMILES notation for [(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate?
The canonical SMILES for [(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate is CCCCCCCCCCCCCCCCC/C=C(\C)C(=O)N[C@@H](C)COC(C)=O.
What is the InChIKey of [(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate?
The InChIKey is BWYMSFLJEASKMU-SECBRAMXSA-N. The full InChI is InChI=1S/C26H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(2)26(29)27-24(3)22-30-25(4)28/h21,24H,5-20,22H2,1-4H3,(H,27,29)/b23-21+/t24-/m0/s1.
What are the key properties of [(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate?
[(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate has a molecular weight of 423.68 g/mol, XLogP of 7.26, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate is sourced from PubChem (CID 11316191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).