methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

C18H25NO5 — CID 14110855

IUPACmethyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCOC(=O)/C=C/[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-14(8-11-16(20)23-5)12-13-6-9-15(22-4)10-7-13/h6-11,14H,12H2,1-5H3,(H,19,21)/b11-8+/t14-/m1/s1
InChIKeyCGQNDWKJKKUYPE-BMGYJQCNSA-N
MW335.40 g/mol
LogP2.86
Rot. Bonds6

About methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (PubChem CID 14110855) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
PubChem CID14110855
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namemethyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCOC(=O)/C=C/[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-14(8-11-16(20)23-5)12-13-6-9-15(22-4)10-7-13/h6-11,14H,12H2,1-5H3,(H,19,21)/b11-8+/t14-/m1/s1
InChIKeyCGQNDWKJKKUYPE-BMGYJQCNSA-N
XLogP2.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 11291018
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 (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate
CID 10404455
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 123473342
methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 546290
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
CID 10023609
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
methyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69416239
methyl (E,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
CID 134926015

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The IUPAC name of methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (CID 14110855) is methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.
What is the SMILES notation for methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The canonical SMILES for methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is COC(=O)/C=C/[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The InChIKey is CGQNDWKJKKUYPE-BMGYJQCNSA-N. The full InChI is InChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-14(8-11-16(20)23-5)12-13-6-9-15(22-4)10-7-13/h6-11,14H,12H2,1-5H3,(H,19,21)/b11-8+/t14-/m1/s1.
What are the key properties of methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate has a molecular weight of 335.40 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is sourced from PubChem (CID 14110855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).