(Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-5-enoic acid

C17H23NO4 — CID 53301996

IUPAC(Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-5-enoic acid
SMILESCC(C)(C)OC(=O)N/C(=C\CCCC(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-14(11-7-8-12-15(19)20)13-9-5-4-6-10-13/h4-6,9-11H,7-8,12H2,1-3H3,(H,18,21)(H,19,20)/b14-11-
InChIKeyVHWSLIGNVDCWDE-KAMYIIQDSA-N
MW305.37 g/mol
LogP3.81
Rot. Bonds6

About (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-5-enoic acid

(Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-5-enoic acid (PubChem CID 53301996) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-5-enoic acid
PubChem CID53301996
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-5-enoic acid
SMILESCC(C)(C)OC(=O)N/C(=C\CCCC(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-14(11-7-8-12-15(19)20)13-9-5-4-6-10-13/h4-6,9-11H,7-8,12H2,1-3H3,(H,18,21)(H,19,20)/b14-11-
InChIKeyVHWSLIGNVDCWDE-KAMYIIQDSA-N
XLogP3.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(1-phenylbut-1-enyl)carbamate
CID 131886313
tert-butyl N-(1-phenylethenyl)carbamate
CID 24881759
tert-butyl N-[4-(2-benzoylhydrazinyl)-4-oxobutyl]carbamate
CID 9471691
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
tert-butyl N-[(E)-1-hydroxy-4-phenylbut-2-en-2-yl]carbamate
CID 100950560
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoic acid
CID 66744702
8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid
CID 58119937
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate
CID 18322978
[(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate
CID 135032657
tert-butyl N-hex-5-enoylcarbamate
CID 101433045
6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
CID 114518044
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-5-enoic acid?
The IUPAC name of (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-5-enoic acid (CID 53301996) is (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-5-enoic acid?
The canonical SMILES for (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-5-enoic acid is CC(C)(C)OC(=O)N/C(=C\CCCC(=O)O)c1ccccc1.
What is the InChIKey of (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-5-enoic acid?
The InChIKey is VHWSLIGNVDCWDE-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-14(11-7-8-12-15(19)20)13-9-5-4-6-10-13/h4-6,9-11H,7-8,12H2,1-3H3,(H,18,21)(H,19,20)/b14-11-.
What are the key properties of (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-5-enoic acid?
(Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-5-enoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-5-enoic acid is sourced from PubChem (CID 53301996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).