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

C15H27NO4 — CID 91725412

IUPACpentyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate
SMILESC=CCCOC(=O)N[C@@H](CCC)C(=O)OCCCCC
InChIInChI=1S/C15H27NO4/c1-4-7-9-12-19-14(17)13(10-6-3)16-15(18)20-11-8-5-2/h5,13H,2,4,6-12H2,1,3H3,(H,16,18)/t13-/m0/s1
InChIKeyVWICRYQOIDTEQD-ZDUSSCGKSA-N
MW285.38 g/mol
LogP3.19
Rot. Bonds11

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

pentyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate (PubChem CID 91725412) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is pentyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namepentyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate
PubChem CID91725412
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Namepentyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate
SMILESC=CCCOC(=O)N[C@@H](CCC)C(=O)OCCCCC
InChIInChI=1S/C15H27NO4/c1-4-7-9-12-19-14(17)13(10-6-3)16-15(18)20-11-8-5-2/h5,13H,2,4,6-12H2,1,3H3,(H,16,18)/t13-/m0/s1
InChIKeyVWICRYQOIDTEQD-ZDUSSCGKSA-N
XLogP3.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.19
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 pentyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate?
The IUPAC name of pentyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate (CID 91725412) is pentyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate.
What is the SMILES notation for pentyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate?
The canonical SMILES for pentyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate is C=CCCOC(=O)N[C@@H](CCC)C(=O)OCCCCC.
What is the InChIKey of pentyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate?
The InChIKey is VWICRYQOIDTEQD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27NO4/c1-4-7-9-12-19-14(17)13(10-6-3)16-15(18)20-11-8-5-2/h5,13H,2,4,6-12H2,1,3H3,(H,16,18)/t13-/m0/s1.
What are the key properties of pentyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate?
pentyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate has a molecular weight of 285.38 g/mol, XLogP of 3.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate is sourced from PubChem (CID 91725412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).