tert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate

C24H27NO5 — CID 45379734

IUPACtert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate
SMILESCC(C)(C)OC(=O)C[C@@H](/C=C/C(=O)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO5/c1-24(2,3)30-22(27)16-20(14-15-21(26)19-12-8-5-9-13-19)25-23(28)29-17-18-10-6-4-7-11-18/h4-15,20H,16-17H2,1-3H3,(H,25,28)/b15-14+/t20-/m1/s1
InChIKeyLUWKXDJCMPZBKK-DAMWEWLOSA-N
MW409.48 g/mol
LogP4.45
Rot. Bonds8

About tert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate

tert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate (PubChem CID 45379734) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is tert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate
PubChem CID45379734
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Nametert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate
SMILESCC(C)(C)OC(=O)C[C@@H](/C=C/C(=O)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO5/c1-24(2,3)30-22(27)16-20(14-15-21(26)19-12-8-5-9-13-19)25-23(28)29-17-18-10-6-4-7-11-18/h4-15,20H,16-17H2,1-3H3,(H,25,28)/b15-14+/t20-/m1/s1
InChIKeyLUWKXDJCMPZBKK-DAMWEWLOSA-N
XLogP4.45
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 141481393
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium
CID 57337382
tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10574846
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (3S)-4-chloro-4-nitroso-3-(phenylmethoxycarbonylamino)butanoate
CID 90977014
tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate
CID 11048169
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate?
The IUPAC name of tert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate (CID 45379734) is tert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate.
What is the SMILES notation for tert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate?
The canonical SMILES for tert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate is CC(C)(C)OC(=O)C[C@@H](/C=C/C(=O)c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate?
The InChIKey is LUWKXDJCMPZBKK-DAMWEWLOSA-N. The full InChI is InChI=1S/C24H27NO5/c1-24(2,3)30-22(27)16-20(14-15-21(26)19-12-8-5-9-13-19)25-23(28)29-17-18-10-6-4-7-11-18/h4-15,20H,16-17H2,1-3H3,(H,25,28)/b15-14+/t20-/m1/s1.
What are the key properties of tert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate?
tert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate has a molecular weight of 409.48 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate is sourced from PubChem (CID 45379734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).