2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid

C18H23NO4 — CID 78088559

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid
SMILESCC(C)(C)OC(=O)NC(CC=CC=Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(22)19-15(16(20)21)13-9-5-8-12-14-10-6-4-7-11-14/h4-12,15H,13H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyOHUSJUBYTMCHGI-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.62
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid (PubChem CID 78088559) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid
PubChem CID78088559
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid
SMILESCC(C)(C)OC(=O)NC(CC=CC=Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(22)19-15(16(20)21)13-9-5-8-12-14-10-6-4-7-11-14/h4-12,15H,13H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyOHUSJUBYTMCHGI-UHFFFAOYSA-N
XLogP3.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
CID 7009100
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
CID 123282523
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid
CID 71501169
carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
CID 161305895
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(N-phenylanilino)propanoic acid
CID 68845700
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647
5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
CID 89203817
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid (CID 78088559) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid is CC(C)(C)OC(=O)NC(CC=CC=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid?
The InChIKey is OHUSJUBYTMCHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2,3)23-17(22)19-15(16(20)21)13-9-5-8-12-14-10-6-4-7-11-14/h4-12,15H,13H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid has a molecular weight of 317.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid is sourced from PubChem (CID 78088559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).