(E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid

C25H39NO5 — CID 58897682

IUPAC(E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
SMILESCCCCCCCOc1ccc(CC[C@](C)(/C=C/C(=O)O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H39NO5/c1-6-7-8-9-10-19-30-21-13-11-20(12-14-21)15-17-25(5,18-16-22(27)28)26-23(29)31-24(2,3)4/h11-14,16,18H,6-10,15,17,19H2,1-5H3,(H,26,29)(H,27,28)/b18-16+/t25-/m1/s1
InChIKeyIKJMLQGRJVBUHN-QQDPUAARSA-N
MW433.59 g/mol
LogP5.89
Rot. Bonds13

About (E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid

(E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid (PubChem CID 58897682) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is (E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid.

Molecular Properties

Compound Name(E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
PubChem CID58897682
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name(E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
SMILESCCCCCCCOc1ccc(CC[C@](C)(/C=C/C(=O)O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H39NO5/c1-6-7-8-9-10-19-30-21-13-11-20(12-14-21)15-17-25(5,18-16-22(27)28)26-23(29)31-24(2,3)4/h11-14,16,18H,6-10,15,17,19H2,1-5H3,(H,26,29)(H,27,28)/b18-16+/t25-/m1/s1
InChIKeyIKJMLQGRJVBUHN-QQDPUAARSA-N
XLogP5.89
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 58972210
tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate
CID 68583507
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid
CID 54364101
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate
CID 22618779
2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
CID 10690152
(Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid
CID 134100046
3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene
CID 70634886
tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate
CID 86606738

Frequently Asked Questions

What is the IUPAC name of (E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid?
The IUPAC name of (E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid (CID 58897682) is (E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid.
What is the SMILES notation for (E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid?
The canonical SMILES for (E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid is CCCCCCCOc1ccc(CC[C@](C)(/C=C/C(=O)O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid?
The InChIKey is IKJMLQGRJVBUHN-QQDPUAARSA-N. The full InChI is InChI=1S/C25H39NO5/c1-6-7-8-9-10-19-30-21-13-11-20(12-14-21)15-17-25(5,18-16-22(27)28)26-23(29)31-24(2,3)4/h11-14,16,18H,6-10,15,17,19H2,1-5H3,(H,26,29)(H,27,28)/b18-16+/t25-/m1/s1.
What are the key properties of (E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid?
(E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid has a molecular weight of 433.59 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid is sourced from PubChem (CID 58897682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).