methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate

C19H25NO4 — CID 10404455

IUPACmethyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-16(12-8-9-13-17(21)23-4)14-15-10-6-5-7-11-15/h5-13,16H,14H2,1-4H3,(H,20,22)/b12-8+,13-9+/t16-/m0/s1
InChIKeySCKKAEMFQLIARG-LVPLIOQOSA-N
MW331.41 g/mol
LogP3.41
Rot. Bonds6

About methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate

methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate (PubChem CID 10404455) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate
PubChem CID10404455
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namemethyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-16(12-8-9-13-17(21)23-4)14-15-10-6-5-7-11-15/h5-13,16H,14H2,1-4H3,(H,20,22)/b12-8+,13-9+/t16-/m0/s1
InChIKeySCKKAEMFQLIARG-LVPLIOQOSA-N
XLogP3.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
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
tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate
CID 15194993
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
CID 10023609
ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate
CID 11290535
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate
CID 91004937
methyl (4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-6-phenylhex-2-enoate
CID 57199569
methyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69416239

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate?
The IUPAC name of methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate (CID 10404455) is methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate is COC(=O)/C=C/C=C/[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate?
The InChIKey is SCKKAEMFQLIARG-LVPLIOQOSA-N. The full InChI is InChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-16(12-8-9-13-17(21)23-4)14-15-10-6-5-7-11-15/h5-13,16H,14H2,1-4H3,(H,20,22)/b12-8+,13-9+/t16-/m0/s1.
What are the key properties of methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate?
methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate has a molecular weight of 331.41 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate is sourced from PubChem (CID 10404455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).