tert-butyl (2S)-2-benzamido-2-methylpent-4-enoate

C17H23NO3 — CID 101202060

IUPACtert-butyl (2S)-2-benzamido-2-methylpent-4-enoate
SMILESC=CC[C@](C)(NC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-6-12-17(5,15(20)21-16(2,3)4)18-14(19)13-10-8-7-9-11-13/h6-11H,1,12H2,2-5H3,(H,18,19)/t17-/m0/s1
InChIKeyCVDIEQOGXSVTFA-KRWDZBQOSA-N
MW289.37 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl (2S)-2-benzamido-2-methylpent-4-enoate

tert-butyl (2S)-2-benzamido-2-methylpent-4-enoate (PubChem CID 101202060) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzamido-2-methylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzamido-2-methylpent-4-enoate
PubChem CID101202060
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Nametert-butyl (2S)-2-benzamido-2-methylpent-4-enoate
SMILESC=CC[C@](C)(NC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-6-12-17(5,15(20)21-16(2,3)4)18-14(19)13-10-8-7-9-11-13/h6-11H,1,12H2,2-5H3,(H,18,19)/t17-/m0/s1
InChIKeyCVDIEQOGXSVTFA-KRWDZBQOSA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl hippurate
CID 14566
Ethyl Hippurate
CID 226558
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
l-Alanine, N-(4-fluorobenzoyl)-, methyl ester
CID 531396
N-benzoyl-phenylalanine methyl ester
CID 569674
2-Propenoic acid, 2-benzoylamino-3-phenyl-, ethyl ester
CID 5369686
methyl (2E,4E)-5-phenyl-2-[(phenylcarbonyl)amino]penta-2,4-dienoate
CID 5719594
Ethyl 3-methyl-2-(phenylformamido)but-2-enoate
CID 9550229
Ethyl 2-(benzoylamino)-5-phenyl-2,4-pentadienoate
CID 5338179
N,N'-di-tert-butylterephthalamide
CID 272224
2-Butenoic acid, 2-(benzoylamino)-3-methyl-, methyl ester
CID 657545
Cyanomethyl 2-benzamidopropanoate
CID 21323655

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzamido-2-methylpent-4-enoate?
The IUPAC name of tert-butyl (2S)-2-benzamido-2-methylpent-4-enoate (CID 101202060) is tert-butyl (2S)-2-benzamido-2-methylpent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-2-benzamido-2-methylpent-4-enoate?
The canonical SMILES for tert-butyl (2S)-2-benzamido-2-methylpent-4-enoate is C=CC[C@](C)(NC(=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-benzamido-2-methylpent-4-enoate?
The InChIKey is CVDIEQOGXSVTFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23NO3/c1-6-12-17(5,15(20)21-16(2,3)4)18-14(19)13-10-8-7-9-11-13/h6-11H,1,12H2,2-5H3,(H,18,19)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzamido-2-methylpent-4-enoate?
tert-butyl (2S)-2-benzamido-2-methylpent-4-enoate has a molecular weight of 289.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzamido-2-methylpent-4-enoate is sourced from PubChem (CID 101202060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).