undecyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate

C21H39NO4 — CID 91725410

IUPACundecyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate
SMILESC=CCCOC(=O)N[C@@H](CCC)C(=O)OCCCCCCCCCCC
InChIInChI=1S/C21H39NO4/c1-4-7-9-10-11-12-13-14-15-18-25-20(23)19(16-6-3)22-21(24)26-17-8-5-2/h5,19H,2,4,6-18H2,1,3H3,(H,22,24)/t19-/m0/s1
InChIKeyZUQLCUIQWGEWKG-IBGZPJMESA-N
MW369.55 g/mol
LogP5.53
Rot. Bonds17

About undecyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate

undecyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate (PubChem CID 91725410) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is undecyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameundecyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate
PubChem CID91725410
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Nameundecyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate
SMILESC=CCCOC(=O)N[C@@H](CCC)C(=O)OCCCCCCCCCCC
InChIInChI=1S/C21H39NO4/c1-4-7-9-10-11-12-13-14-15-18-25-20(23)19(16-6-3)22-21(24)26-17-8-5-2/h5,19H,2,4,6-18H2,1,3H3,(H,22,24)/t19-/m0/s1
InChIKeyZUQLCUIQWGEWKG-IBGZPJMESA-N
XLogP5.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of undecyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate?
The IUPAC name of undecyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate (CID 91725410) is undecyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate.
What is the SMILES notation for undecyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate?
The canonical SMILES for undecyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate is C=CCCOC(=O)N[C@@H](CCC)C(=O)OCCCCCCCCCCC.
What is the InChIKey of undecyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate?
The InChIKey is ZUQLCUIQWGEWKG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H39NO4/c1-4-7-9-10-11-12-13-14-15-18-25-20(23)19(16-6-3)22-21(24)26-17-8-5-2/h5,19H,2,4,6-18H2,1,3H3,(H,22,24)/t19-/m0/s1.
What are the key properties of undecyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate?
undecyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate has a molecular weight of 369.55 g/mol, XLogP of 5.53, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate is sourced from PubChem (CID 91725410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).