methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate

C17H23NO4 — CID 69430453

IUPACmethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
SMILESCOC(=O)C=C[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(10-11-15(19)21-4)12-13-8-6-5-7-9-13/h5-11,14H,12H2,1-4H3,(H,18,20)/t14-/m0/s1
InChIKeyIFHLOKCQHZUORN-AWEZNQCLSA-N
MW305.37 g/mol
LogP2.85
Rot. Bonds5

About methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate

methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate (PubChem CID 69430453) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
PubChem CID69430453
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
SMILESCOC(=O)C=C[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(10-11-15(19)21-4)12-13-8-6-5-7-9-13/h5-11,14H,12H2,1-4H3,(H,18,20)/t14-/m0/s1
InChIKeyIFHLOKCQHZUORN-AWEZNQCLSA-N
XLogP2.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate
CID 10404455
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69415648
methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 14110855
methyl (E,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
CID 134926015
methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
CID 57068052
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
CID 10023609
methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6479819
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 123473342
ethyl (E,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 11291018
methyl (4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-6-phenylhex-2-enoate
CID 57199569
tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate
CID 15194993
methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 546290

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The IUPAC name of methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate (CID 69430453) is methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate.
What is the SMILES notation for methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The canonical SMILES for methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate is COC(=O)C=C[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The InChIKey is IFHLOKCQHZUORN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(10-11-15(19)21-4)12-13-8-6-5-7-9-13/h5-11,14H,12H2,1-4H3,(H,18,20)/t14-/m0/s1.
What are the key properties of methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate is sourced from PubChem (CID 69430453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).