tert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate

C18H25NO4 — CID 57104157

IUPACtert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate
SMILESC=C(Cc1ccccc1)[C@H](NCC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-13(11-14-9-7-6-8-10-14)16(19-12-15(20)22-5)17(21)23-18(2,3)4/h6-10,16,19H,1,11-12H2,2-5H3/t16-/m0/s1
InChIKeyZLFKDSWXLWWFDK-INIZCTEOSA-N
MW319.40 g/mol
LogP2.26
Rot. Bonds7

About tert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate

tert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate (PubChem CID 57104157) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate
PubChem CID57104157
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate
SMILESC=C(Cc1ccccc1)[C@H](NCC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-13(11-14-9-7-6-8-10-14)16(19-12-15(20)22-5)17(21)23-18(2,3)4/h6-10,16,19H,1,11-12H2,2-5H3/t16-/m0/s1
InChIKeyZLFKDSWXLWWFDK-INIZCTEOSA-N
XLogP2.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)amino]-2-phenylacetate
CID 122135691
methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 23345289
methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 19011439
tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-thiophen-2-ylacetate
CID 19834269
methyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylmethoxypropanoate
CID 67023671
CID 172801156
CID 172801156
2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]acetic acid
CID 54410327
tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate
CID 101412885
methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate
CID 10687240
tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate
CID 102074502
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate?
The IUPAC name of tert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate (CID 57104157) is tert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate.
What is the SMILES notation for tert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate?
The canonical SMILES for tert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate is C=C(Cc1ccccc1)[C@H](NCC(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate?
The InChIKey is ZLFKDSWXLWWFDK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(11-14-9-7-6-8-10-14)16(19-12-15(20)22-5)17(21)23-18(2,3)4/h6-10,16,19H,1,11-12H2,2-5H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate?
tert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate has a molecular weight of 319.40 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate is sourced from PubChem (CID 57104157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).