tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate

C17H23NO4 — CID 11243665

IUPACtert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-5-9-14(15(19)22-17(2,3)4)18-16(20)21-12-13-10-7-6-8-11-13/h5-8,10-11,14H,1,9,12H2,2-4H3,(H,18,20)/t14-/m0/s1
InChIKeyOKKSYJSWEXJTOY-AWEZNQCLSA-N
MW305.37 g/mol
LogP3.20
Rot. Bonds6

About tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate

tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 11243665) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate
PubChem CID11243665
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-5-9-14(15(19)22-17(2,3)4)18-16(20)21-12-13-10-7-6-8-11-13/h5-8,10-11,14H,1,9,12H2,2-4H3,(H,18,20)/t14-/m0/s1
InChIKeyOKKSYJSWEXJTOY-AWEZNQCLSA-N
XLogP3.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The IUPAC name of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 11243665) is tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The canonical SMILES for tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The InChIKey is OKKSYJSWEXJTOY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-9-14(15(19)22-17(2,3)4)18-16(20)21-12-13-10-7-6-8-11-13/h5-8,10-11,14H,1,9,12H2,2-4H3,(H,18,20)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 305.37 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 11243665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).