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

C14H23NO4 — CID 91725417

IUPACbut-3-enyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate
SMILESC=CCCOC(=O)N[C@@H](CCC)C(=O)OCCC=C
InChIInChI=1S/C14H23NO4/c1-4-7-10-18-13(16)12(9-6-3)15-14(17)19-11-8-5-2/h4-5,12H,1-2,6-11H2,3H3,(H,15,17)/t12-/m0/s1
InChIKeyLVNAMIAGQDBPCA-LBPRGKRZSA-N
MW269.34 g/mol
LogP2.58
Rot. Bonds10

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

but-3-enyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate (PubChem CID 91725417) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is but-3-enyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namebut-3-enyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate
PubChem CID91725417
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namebut-3-enyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate
SMILESC=CCCOC(=O)N[C@@H](CCC)C(=O)OCCC=C
InChIInChI=1S/C14H23NO4/c1-4-7-10-18-13(16)12(9-6-3)15-14(17)19-11-8-5-2/h4-5,12H,1-2,6-11H2,3H3,(H,15,17)/t12-/m0/s1
InChIKeyLVNAMIAGQDBPCA-LBPRGKRZSA-N
XLogP2.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.58
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 but-3-enyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate?
The IUPAC name of but-3-enyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate (CID 91725417) is but-3-enyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate.
What is the SMILES notation for but-3-enyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate?
The canonical SMILES for but-3-enyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate is C=CCCOC(=O)N[C@@H](CCC)C(=O)OCCC=C.
What is the InChIKey of but-3-enyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate?
The InChIKey is LVNAMIAGQDBPCA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23NO4/c1-4-7-10-18-13(16)12(9-6-3)15-14(17)19-11-8-5-2/h4-5,12H,1-2,6-11H2,3H3,(H,15,17)/t12-/m0/s1.
What are the key properties of but-3-enyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate?
but-3-enyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate has a molecular weight of 269.34 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate is sourced from PubChem (CID 91725417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).